The interaction between 1,2,3-triazine and three water molecules was studied using density functional theory B3LYP method at 6-31-t＋＋G^＊＊ basis set. Various structures for 1,2,3-triazine-（water）n （n= 1, 2, 3） ...The interaction between 1,2,3-triazine and three water molecules was studied using density functional theory B3LYP method at 6-31-t＋＋G^＊＊ basis set. Various structures for 1,2,3-triazine-（water）n （n= 1, 2, 3） complex were investigated and the different lower energy structures were reported. Many-body analysis was also carded out to obtain relaxation energy and many-body interaction energy （two, three, and four-body）, and the most stable conformer has the basis set superposition error corrected interaction energy of -- 102.61 kJ/mol. The relaxation energy, two- and three-body interactions have significant contribution to the total interaction energy whereas four-body interaction was very small for 1,2,3-triazine-（water）3 complex.展开更多
We present a scattering theory for charged particles suitable for electron atom collisions. Starting from the Hamilton-Jacobi equation for N electrons in the field of a nucleus or an ion core, we derive a parabolic di...We present a scattering theory for charged particles suitable for electron atom collisions. Starting from the Hamilton-Jacobi equation for N electrons in the field of a nucleus or an ion core, we derive a parabolic differential equation that resembles the heat equation. We identify a Fresnel distribution as the main ingredient of its kernel. In particular, we show that high multiply excited states are strongly suppressed increasingly so for approaching the ionization threshold. That effect compares favorably with experimental data. Also, the Wannier channel is controlled by a Fresnel distribution. Moreover, that channel represents a novel continuum to our knowledge that has never been considered so far. The classical action has been employed to derive quatum wave functions in the semiclassical limit. The curvature of the N-elctron potential surface is shown to be the essential ingredient of an initial value problem for elastic and/or inelastic processes. The spectral region near the ionization threshold needs a special action to describe the Wannier phenomenon. This Wannier channel manifests itself by a novel continuum never considered before.展开更多
We study the three-dimensional many-particle quantum dynamics in mean-field set-ting.We forge together the hierarchy method and the modulated energy method.We prove rigorously that the compressible Euler equation is t...We study the three-dimensional many-particle quantum dynamics in mean-field set-ting.We forge together the hierarchy method and the modulated energy method.We prove rigorously that the compressible Euler equation is the limit as the particle num-ber tends to infinity and the Planck’s constant tends to zero.We improve the previous sufficient small time hierarchy argument to any finite time via a new iteration scheme and Strichartz bounds first raised by Klainerman and Machedon in this context.We establish strong and quantitative microscopic to macroscopic convergence of mass and momentum densities up to the 1st blow up time of the limiting Euler equation.We justify that the macroscopic pressure emerges from the space-time averages of micro-scopic interactions via the Strichartz-type bounds.We have hence found a physical meaning for Strichartz-type bounds.展开更多
We study the three dimensional quantum many-body dynamics with repulsive Coulomb interaction in the mean-field setting.The Euler-Poisson equation is its limit as the particle number tends to infinity and Planck’s con...We study the three dimensional quantum many-body dynamics with repulsive Coulomb interaction in the mean-field setting.The Euler-Poisson equation is its limit as the particle number tends to infinity and Planck’s constant tends to zero.By a new scheme combining the hierarchy method and the modulated energy method,we establish strong and quantitative microscopic to macroscopic convergence of mass and momentum densities as well as kinetic and potential energies before the 1st blow up time of the limiting Euler-Poisson equation.展开更多
In this paper, we study electromagnetic (EM) wave scattering problem by many small impedance bodies. A numerical method for solving this problem is presented. The problem is solved under the physical assumptions ka??1...In this paper, we study electromagnetic (EM) wave scattering problem by many small impedance bodies. A numerical method for solving this problem is presented. The problem is solved under the physical assumptions ka??1, where a is the characteristic size of the bodies and k is the wave number. This problem is solved asymptotically and numerical experiments are provided to illustrate the idea of the method. Error estimate for the asymptotic solution is also discussed.展开更多
Employing two fully relativistic methods,the multi-reference configuration Dirac-Hartree-Fock(MCDHF)methodand the relativistic many-body perturbation theory(RMBPT)method,we report energies and lifetime values for the ...Employing two fully relativistic methods,the multi-reference configuration Dirac-Hartree-Fock(MCDHF)methodand the relativistic many-body perturbation theory(RMBPT)method,we report energies and lifetime values for the lowest35 energy levels of the(1s^(2))nl configurations(where the principal quantum number n=2-6 and the angular quantum numberl=0,...,n-1)of lithium-like germanium(Ge XXX),as well as complete data on the transition wavelengths,radiativerates,absorption oscillator strengths,and line strengths between the levels.Both the allowed(E1)and forbidden(magneticdipole M1,magnetic quadrupole M2,and electric quadrupole E2)ones are reported.The results from the two methodsare consistent with each other and align well with previous accurate experimental and theoretical findings.We assess theoverall accuracies of present RMBPT results to be likely the most precise ones to date.The present fully relativistic resultsshould be helpful for soft x-ray laser research,spectral line identification,plasma modeling and diagnosing.The datasetspresented in this paper are openly available at https://doi.org/10.57760/sciencedb.j00113.00135.展开更多
The present work is to construct the potential energy function of isotopic molecules. The so-called molecular potential energy function is the electronic energy function under Born-Oppenheimer approximation,in which t...The present work is to construct the potential energy function of isotopic molecules. The so-called molecular potential energy function is the electronic energy function under Born-Oppenheimer approximation,in which the nuclear motions(translational,rotational and vibration motions) are not included,therefore,its nuclear vibration motion and isotopic effect need to be considered. Based on group theory and atomic and molecular reactive statics(AMRS),the reasonable dissociation limits of D2O(1A1)are determined,its equilibrium geometry and dissociation energy are calculated by density-functional theory(DFT) B3lyp,and then,using the many-body expansion method the potential energy function of D2O(1A1) is obtained for the first time. The potential contours are drawn,in which it is found that the reactive channel D + OD→D2O has no threshold energy,so it is a free radical reaction. But the reactive channel O + DD→D2O has a saddle point. The study of collision for D2O(1A1) is under way.展开更多
We discuss an electron transport in an ideal plasma which consists of electrons and deuterons. With respect to a frictional force to suppress an unlimited increase of a drift velocity, the Boltzmann equation with the ...We discuss an electron transport in an ideal plasma which consists of electrons and deuterons. With respect to a frictional force to suppress an unlimited increase of a drift velocity, the Boltzmann equation with the Fokker-Planck collision term takes into consideration only a dynamical frictional force coming from the many-body collisions through the Coulomb force. However, we here bring forward a problem that there may be another frictional force besides the dynamical frictional force. Another frictional force was found in the weakly ionized plasma and appears only in the case where free paths (nearly straight lines in no external force field) can be defined. Then, we have inquired into the existence of physical quantities like free paths (or free times) in the field of the scattering through the Coulomb force and the existence of an effective radius of the Coulomb force of a deuteron.展开更多
The calculation of settling speed of coarse particles is firstly addressed, with accelerated Stokesian dynamics without adjustable parameters, in which far field force acting on the particle instead of particle veloci...The calculation of settling speed of coarse particles is firstly addressed, with accelerated Stokesian dynamics without adjustable parameters, in which far field force acting on the particle instead of particle velocity is chosen as dependent variables to consider inter-particle hydrodynamic interactions. The sedimentation of a simple cubic array of spherical particles is simulated and compared to the results available to verify and validate the numerical code and computational scheme. The improved method keeps the same computational cost of the order O（NlogN） as usual accelerated Stokesian dynamics does. Then, more realistic random suspension sedimentation is investigated with the help of Mont Carlo method. The computational results agree well with experimental fitting. Finally, the sedimentation of finer cohesive particle, which is often observed in estuary environment, is presented as a further application in coastal engineering.展开更多
This article presents an elementary introduction on various aspects of the prototypical integrable model the LiebLiniger Bose gas ranging from the cooperative to the collective features of many-body phenomena. In 1963...This article presents an elementary introduction on various aspects of the prototypical integrable model the LiebLiniger Bose gas ranging from the cooperative to the collective features of many-body phenomena. In 1963, Lieb and Liniger first solved this quantum field theory many-body problem using Bethe＇s hypothesis, i.e., a particular form of wavefunction introduced by Bethe in solving the one-dimensional Heisenberg model in 1931. Despite the Lieb-Liniger model is arguably the simplest exactly solvable model, it exhibits rich quantum many-body physics in terms of the aspects of mathematical integrability and physical universality. Moreover, the Yang-Yang grand canonical ensemble description for the model provides us with a deep understanding of quantum statistics, thermodynamics, and quantum critical phenomena at the many-body physical level. Recently, such fundamental physics of this exactly solved model has been attracting growing interest in experiments. Since 2004, there have been more than 20 experimental papers that rbported novel observations of different physical aspects of the Lieb--Liniger model in the laboratory. So far the observed results are in excellent agreement with results obtained using the analysis of this simplest exactly solved model. Those experimental observations reveal the unique beauty of integrability.展开更多
In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（...In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（3df, 3pd） and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311＋＋G（3df, 3pd） method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are Rp-o = 0.1465 am, ZOPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency Ul = 386 cm-1, symmetric stretching frequency v2 = 1095 cm-1, and asymmetric stretching frequency ua = 1333 em-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.展开更多
Recent developments in the study of ultracold Rydberg gases demand an adwanced level of experimental sophistication, in which high atomic and optical densities must be combined with excellent control of external field...Recent developments in the study of ultracold Rydberg gases demand an adwanced level of experimental sophistication, in which high atomic and optical densities must be combined with excellent control of external fields and sensitive Rydberg atom detection. We describe a tailored experimental system used to produce and study Rydberg-interacting atoms excited from dense ultracold atomic gases. The experiment has been optimized for fast duty cycles using a high flux cold atom source and a three beam optical dipole trap. The latter enables tuning of the atomic density and temperature over several orders of magnitude, all the way to the Bose--Einstein condensation transition. An elec- trode structure surrounding the atoms allows for precise control over electric fields and single-particle sensitive field ionization detection of Rydberg atoms. We review two experiments which highlight the influence of strong Rydberg---Rydberg interactions on different many-body systems. First, the Rydberg blockade effect is used to pre-structure an atomic gas prior to its spontaneous evolution into an ultracold plasma. Second, hybrid states of photons and atoms called dark-state polaritons are studied. By looking at the statistical distribution of Rydberg excited atoms we reveal correlations between dark-state polaritons. These experiments will ultimately provide a deeper understanding of many-body phenomena in strongly-interacting regimes, including the study of strongly-coupled plasmas and interfaces between atoms and light at the quantum level.展开更多
By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO （Cs, X2AH） molecule has been calculated and compared with available theoreticM values. The obtained results show that the AlSO mol...By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO （Cs, X2AH） molecule has been calculated and compared with available theoreticM values. The obtained results show that the AlSO molecule has a most stable structure with bond lengths of ROA1= 0.1864 nm, ROS=0.1623 nm, RAIS=0.2450 nm, together with a dissociation energy of 13.88 eV. The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics. The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time, which show the internal information of the AlSO molecule, including the equilibrium structure and stable point. The analysis demonstrates that the obtained potential energy function of AlSO is reaSonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.展开更多
The necessary derivation of negative mass in dispersion dynamics suggests cosmic applications. The method analyzes functional relationships between particle angular frequency, wave vector, rest mass and electromagneti...The necessary derivation of negative mass in dispersion dynamics suggests cosmic applications. The method analyzes functional relationships between particle angular frequency, wave vector, rest mass and electromagnetic or nuclear potential, f(ω, k, m0, V) = 0. A summary of consequential predictions of the dynamics leads to a calculation of ways in which negative mass might influence such phenomena as the rotational velocities that are observed in spiral galaxies. The velocities are found to be not Newtonian in the simple two body approximations for our solar system;but nearly constant with increasing orbital radii. It has moreover been suggested that the motion is due to halo structures of dark matter or dark energy. However, the motion is simply described by many-body gravitation that is transmitted along elastic spiral arms. In this context, we calculate possible effects of negative mass, but without observational confirmation.展开更多
Using the density functional method B3LYP with relativistic effective core potential （RECP） for Pu atom, the low-lying excited states （^4Σ^＋, ^6Σ^＋, ^8Σ^＋） for three structures of PuOH molecule were optimize...Using the density functional method B3LYP with relativistic effective core potential （RECP） for Pu atom, the low-lying excited states （^4Σ^＋, ^6Σ^＋, ^8Σ^＋） for three structures of PuOH molecule were optimized. The results show that the ground state is X^6Σ^＋ of the linear Pu-O-H （C∞v）, its corresponding equilibrium geometry and dissociation energy are RPu-O = 0.20595 nm, RO-H=0.09581 nm and -8.68 eV, respectively. At the same time, two other metastable structures [PuOH （Cs） and H-Pu-O （C∞v）] were found. The analytical potential energy function has also been derived for whole range using the many-body expansion method. This potential energy function represents the considerable topographical features of PuOH molecule in detail, which is adequately accurate in the whole potential surface and can be used for the molecular reaction dynamics research.展开更多
In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.40...In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.展开更多
Compton scattering with bound electrons contributes to a significant atomic effect in low-momentum transfer,yielding background structures in direct light dark matter searches as well as low-energy rare event experime...Compton scattering with bound electrons contributes to a significant atomic effect in low-momentum transfer,yielding background structures in direct light dark matter searches as well as low-energy rare event experiments.We report the measurement of Compton scattering in low-momentum transfer by implementing a 10-g germanium detector bombarded by a^(137)Cs source with a radioactivity of 8.7 mCi and a scatter photon captured by a cylindrical NaI(Tl)detector.A fully relativistic impulse approximation combined with multi-configuration Dirac–Fock wavefunctions was evaluated,and the scattering function of Geant4 software was replaced by our calculation results.Our measurements show that the Livermore model with the modified scattering function in Geant4 is in good agreement with the experimental data.It is also revealed that atomic many-body effects significantly influence Compton scattering for low-momentum transfer(sub-keV energy transfer).展开更多
In this paper, we deduce the analytical form of many-body interatomic potentials based on the Green's function in tight-binding representation. The many-body potentials are expressed as the functions of the hoppin...In this paper, we deduce the analytical form of many-body interatomic potentials based on the Green's function in tight-binding representation. The many-body potentials are expressed as the functions of the hopping integrals which are the physical origin of cohesion of atoms. For thesimple case of s-valent system, the inversion of the many-body potentials are discussed in detail by using the lattice inversion method.展开更多
In this paper a relativistic many-body perturbation calculation is performed to calculate the hyperfine constants of the ground states for lithium-like isoelectronic sequence. Zeroth-order hyperfine constants are calc...In this paper a relativistic many-body perturbation calculation is performed to calculate the hyperfine constants of the ground states for lithium-like isoelectronic sequence. Zeroth-order hyperfine constants are calculated with DiracFock wavefunctions, and the finite basis sets of the Dirac Fock equations are constructed by B splines. With the finite basis sets, the core polarization and the correlation effect are evaluated.展开更多
The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle...The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.展开更多
基金Project supported by the Sichuan Province Youth Foundation （No. 05ZQ026-054） and the Natural Science Foundation ot the Education Department of Sichuan Province.
文摘The interaction between 1,2,3-triazine and three water molecules was studied using density functional theory B3LYP method at 6-31-t＋＋G^＊＊ basis set. Various structures for 1,2,3-triazine-（water）n （n= 1, 2, 3） complex were investigated and the different lower energy structures were reported. Many-body analysis was also carded out to obtain relaxation energy and many-body interaction energy （two, three, and four-body）, and the most stable conformer has the basis set superposition error corrected interaction energy of -- 102.61 kJ/mol. The relaxation energy, two- and three-body interactions have significant contribution to the total interaction energy whereas four-body interaction was very small for 1,2,3-triazine-（water）3 complex.
文摘We present a scattering theory for charged particles suitable for electron atom collisions. Starting from the Hamilton-Jacobi equation for N electrons in the field of a nucleus or an ion core, we derive a parabolic differential equation that resembles the heat equation. We identify a Fresnel distribution as the main ingredient of its kernel. In particular, we show that high multiply excited states are strongly suppressed increasingly so for approaching the ionization threshold. That effect compares favorably with experimental data. Also, the Wannier channel is controlled by a Fresnel distribution. Moreover, that channel represents a novel continuum to our knowledge that has never been considered so far. The classical action has been employed to derive quatum wave functions in the semiclassical limit. The curvature of the N-elctron potential surface is shown to be the essential ingredient of an initial value problem for elastic and/or inelastic processes. The spectral region near the ionization threshold needs a special action to describe the Wannier phenomenon. This Wannier channel manifests itself by a novel continuum never considered before.
基金X.Chen was supported in part by NSF grant DMS-2005469 and a Simons fellowship numbered 916862S.Shen was supported in part by the Postdoctoral Science Foundation of China under Grant 2022M720263Z.Zhang was supported in part by NSF of China under Grant 12171010 and 12288101.
文摘We study the three-dimensional many-particle quantum dynamics in mean-field set-ting.We forge together the hierarchy method and the modulated energy method.We prove rigorously that the compressible Euler equation is the limit as the particle num-ber tends to infinity and the Planck’s constant tends to zero.We improve the previous sufficient small time hierarchy argument to any finite time via a new iteration scheme and Strichartz bounds first raised by Klainerman and Machedon in this context.We establish strong and quantitative microscopic to macroscopic convergence of mass and momentum densities up to the 1st blow up time of the limiting Euler equation.We justify that the macroscopic pressure emerges from the space-time averages of micro-scopic interactions via the Strichartz-type bounds.We have hence found a physical meaning for Strichartz-type bounds.
文摘We study the three dimensional quantum many-body dynamics with repulsive Coulomb interaction in the mean-field setting.The Euler-Poisson equation is its limit as the particle number tends to infinity and Planck’s constant tends to zero.By a new scheme combining the hierarchy method and the modulated energy method,we establish strong and quantitative microscopic to macroscopic convergence of mass and momentum densities as well as kinetic and potential energies before the 1st blow up time of the limiting Euler-Poisson equation.
文摘In this paper, we study electromagnetic (EM) wave scattering problem by many small impedance bodies. A numerical method for solving this problem is presented. The problem is solved under the physical assumptions ka??1, where a is the characteristic size of the bodies and k is the wave number. This problem is solved asymptotically and numerical experiments are provided to illustrate the idea of the method. Error estimate for the asymptotic solution is also discussed.
基金supported by the Research Foundation for Higher Level Talents of West Anhui University(Grant No.WGKQ2021005).
文摘Employing two fully relativistic methods,the multi-reference configuration Dirac-Hartree-Fock(MCDHF)methodand the relativistic many-body perturbation theory(RMBPT)method,we report energies and lifetime values for the lowest35 energy levels of the(1s^(2))nl configurations(where the principal quantum number n=2-6 and the angular quantum numberl=0,...,n-1)of lithium-like germanium(Ge XXX),as well as complete data on the transition wavelengths,radiativerates,absorption oscillator strengths,and line strengths between the levels.Both the allowed(E1)and forbidden(magneticdipole M1,magnetic quadrupole M2,and electric quadrupole E2)ones are reported.The results from the two methodsare consistent with each other and align well with previous accurate experimental and theoretical findings.We assess theoverall accuracies of present RMBPT results to be likely the most precise ones to date.The present fully relativistic resultsshould be helpful for soft x-ray laser research,spectral line identification,plasma modeling and diagnosing.The datasetspresented in this paper are openly available at https://doi.org/10.57760/sciencedb.j00113.00135.
基金Supported by the National Natural Science Foundation of China (Grant No. NSAF10676022)
文摘The present work is to construct the potential energy function of isotopic molecules. The so-called molecular potential energy function is the electronic energy function under Born-Oppenheimer approximation,in which the nuclear motions(translational,rotational and vibration motions) are not included,therefore,its nuclear vibration motion and isotopic effect need to be considered. Based on group theory and atomic and molecular reactive statics(AMRS),the reasonable dissociation limits of D2O(1A1)are determined,its equilibrium geometry and dissociation energy are calculated by density-functional theory(DFT) B3lyp,and then,using the many-body expansion method the potential energy function of D2O(1A1) is obtained for the first time. The potential contours are drawn,in which it is found that the reactive channel D + OD→D2O has no threshold energy,so it is a free radical reaction. But the reactive channel O + DD→D2O has a saddle point. The study of collision for D2O(1A1) is under way.
文摘We discuss an electron transport in an ideal plasma which consists of electrons and deuterons. With respect to a frictional force to suppress an unlimited increase of a drift velocity, the Boltzmann equation with the Fokker-Planck collision term takes into consideration only a dynamical frictional force coming from the many-body collisions through the Coulomb force. However, we here bring forward a problem that there may be another frictional force besides the dynamical frictional force. Another frictional force was found in the weakly ionized plasma and appears only in the case where free paths (nearly straight lines in no external force field) can be defined. Then, we have inquired into the existence of physical quantities like free paths (or free times) in the field of the scattering through the Coulomb force and the existence of an effective radius of the Coulomb force of a deuteron.
基金the National Natural Science Foundation of China (10332050 and 10572144)Knowledge Innovation Program (KJCX-SW-L08)
文摘The calculation of settling speed of coarse particles is firstly addressed, with accelerated Stokesian dynamics without adjustable parameters, in which far field force acting on the particle instead of particle velocity is chosen as dependent variables to consider inter-particle hydrodynamic interactions. The sedimentation of a simple cubic array of spherical particles is simulated and compared to the results available to verify and validate the numerical code and computational scheme. The improved method keeps the same computational cost of the order O（NlogN） as usual accelerated Stokesian dynamics does. Then, more realistic random suspension sedimentation is investigated with the help of Mont Carlo method. The computational results agree well with experimental fitting. Finally, the sedimentation of finer cohesive particle, which is often observed in estuary environment, is presented as a further application in coastal engineering.
基金supported by the National Basic Research Program of China(Grant No.2012CB922101)the National Natural Science Foundation of China(Grant Nos.11374331 and 11304357)
文摘This article presents an elementary introduction on various aspects of the prototypical integrable model the LiebLiniger Bose gas ranging from the cooperative to the collective features of many-body phenomena. In 1963, Lieb and Liniger first solved this quantum field theory many-body problem using Bethe＇s hypothesis, i.e., a particular form of wavefunction introduced by Bethe in solving the one-dimensional Heisenberg model in 1931. Despite the Lieb-Liniger model is arguably the simplest exactly solvable model, it exhibits rich quantum many-body physics in terms of the aspects of mathematical integrability and physical universality. Moreover, the Yang-Yang grand canonical ensemble description for the model provides us with a deep understanding of quantum statistics, thermodynamics, and quantum critical phenomena at the many-body physical level. Recently, such fundamental physics of this exactly solved model has been attracting growing interest in experiments. Since 2004, there have been more than 20 experimental papers that rbported novel observations of different physical aspects of the Lieb--Liniger model in the laboratory. So far the observed results are in excellent agreement with results obtained using the analysis of this simplest exactly solved model. Those experimental observations reveal the unique beauty of integrability.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11047176)the Research Foundation of Education Bureau of Hubei Province, China (Grant Nos. Q20111305 and B20101303)
文摘In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（3df, 3pd） and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311＋＋G（3df, 3pd） method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are Rp-o = 0.1465 am, ZOPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency Ul = 386 cm-1, symmetric stretching frequency v2 = 1095 cm-1, and asymmetric stretching frequency ua = 1333 em-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.
文摘Recent developments in the study of ultracold Rydberg gases demand an adwanced level of experimental sophistication, in which high atomic and optical densities must be combined with excellent control of external fields and sensitive Rydberg atom detection. We describe a tailored experimental system used to produce and study Rydberg-interacting atoms excited from dense ultracold atomic gases. The experiment has been optimized for fast duty cycles using a high flux cold atom source and a three beam optical dipole trap. The latter enables tuning of the atomic density and temperature over several orders of magnitude, all the way to the Bose--Einstein condensation transition. An elec- trode structure surrounding the atoms allows for precise control over electric fields and single-particle sensitive field ionization detection of Rydberg atoms. We review two experiments which highlight the influence of strong Rydberg---Rydberg interactions on different many-body systems. First, the Rydberg blockade effect is used to pre-structure an atomic gas prior to its spontaneous evolution into an ultracold plasma. Second, hybrid states of photons and atoms called dark-state polaritons are studied. By looking at the statistical distribution of Rydberg excited atoms we reveal correlations between dark-state polaritons. These experiments will ultimately provide a deeper understanding of many-body phenomena in strongly-interacting regimes, including the study of strongly-coupled plasmas and interfaces between atoms and light at the quantum level.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.10974139 and 10964002)the Natural Science Foundation of Hainan Province,China(Grant No.110001)+3 种基金Guizhou Province,China(Grant No.[2009]2066)the Scientific Research Foundation by Zhejiang University of Technology,China(Grant No.109003729)the Science-Technology Foundation of Sichuan Province,China(Grant No.09ZQ026-049)the Fund of Aiding Elites' Research Condition of Guizhou Province, China(Grant No.TZJF-2008-42)
文摘By using the B3P86/aug-cc-pvtz method, the accurate equilibrium geometry of the AlSO （Cs, X2AH） molecule has been calculated and compared with available theoreticM values. The obtained results show that the AlSO molecule has a most stable structure with bond lengths of ROA1= 0.1864 nm, ROS=0.1623 nm, RAIS=0.2450 nm, together with a dissociation energy of 13.88 eV. The possible electronic states and their reasonable dissociation limits for the ground state of the AlSO molecule were determined based on the principle of atomic and molecular reaction statics. The analytic potential energy function of the AlSO molecule was derived by the many-body expansion theory and the contour lines were constructed for the first time, which show the internal information of the AlSO molecule, including the equilibrium structure and stable point. The analysis demonstrates that the obtained potential energy function of AlSO is reaSonable and successful and the present investigations provide important insights for further study on molecular reaction dynamics.
文摘The necessary derivation of negative mass in dispersion dynamics suggests cosmic applications. The method analyzes functional relationships between particle angular frequency, wave vector, rest mass and electromagnetic or nuclear potential, f(ω, k, m0, V) = 0. A summary of consequential predictions of the dynamics leads to a calculation of ways in which negative mass might influence such phenomena as the rotational velocities that are observed in spiral galaxies. The velocities are found to be not Newtonian in the simple two body approximations for our solar system;but nearly constant with increasing orbital radii. It has moreover been suggested that the motion is due to halo structures of dark matter or dark energy. However, the motion is simply described by many-body gravitation that is transmitted along elastic spiral arms. In this context, we calculate possible effects of negative mass, but without observational confirmation.
文摘Using the density functional method B3LYP with relativistic effective core potential （RECP） for Pu atom, the low-lying excited states （^4Σ^＋, ^6Σ^＋, ^8Σ^＋） for three structures of PuOH molecule were optimized. The results show that the ground state is X^6Σ^＋ of the linear Pu-O-H （C∞v）, its corresponding equilibrium geometry and dissociation energy are RPu-O = 0.20595 nm, RO-H=0.09581 nm and -8.68 eV, respectively. At the same time, two other metastable structures [PuOH （Cs） and H-Pu-O （C∞v）] were found. The analytical potential energy function has also been derived for whole range using the many-body expansion method. This potential energy function represents the considerable topographical features of PuOH molecule in detail, which is adequately accurate in the whole potential surface and can be used for the molecular reaction dynamics research.
基金Project supported by the National Natural Science Foundation of China and CAEP （Grant No 10676025）, by the scientific project of Jiangxi education departments of China （Grant Nos 2006261 and 2006236）, and by the Research Funds of College of Jinggangshan, China （Grant No JZ0616）.
文摘In this paper the equilibrium structure of HCO has been optimized by using density functional theory （DFT）/ B3P86 method and CC-PVTZ basis. It has a bent （Cs, X^2A＇） ground state structure with an angle of 124.4095 °. The vibronic frequencies and force constants have also been calculated. Based on the principles of atomic and molecular reaction statics, the possible electronic states and reasonable dissociation limits for the ground state of HCO molecule have been determined. The analytic potential energy function of HCO （X^2A＇） molecule has been derived by using the many-body expansion theory. The contour lines are constructed, which show the static properties of HCO （X^2A＇）, such as the equilibrium structure, the lowest energies, etc. The potential energy surface of HCO （X^2A＇） is reasonable and very satisfactory.
基金supported by the National Key Research and Development Program of China(No.2017YFA0402203),the National Natural Science Foundation of China(Nos.11975159 and 11975162).
文摘Compton scattering with bound electrons contributes to a significant atomic effect in low-momentum transfer,yielding background structures in direct light dark matter searches as well as low-energy rare event experiments.We report the measurement of Compton scattering in low-momentum transfer by implementing a 10-g germanium detector bombarded by a^(137)Cs source with a radioactivity of 8.7 mCi and a scatter photon captured by a cylindrical NaI(Tl)detector.A fully relativistic impulse approximation combined with multi-configuration Dirac–Fock wavefunctions was evaluated,and the scattering function of Geant4 software was replaced by our calculation results.Our measurements show that the Livermore model with the modified scattering function in Geant4 is in good agreement with the experimental data.It is also revealed that atomic many-body effects significantly influence Compton scattering for low-momentum transfer(sub-keV energy transfer).
文摘In this paper, we deduce the analytical form of many-body interatomic potentials based on the Green's function in tight-binding representation. The many-body potentials are expressed as the functions of the hopping integrals which are the physical origin of cohesion of atoms. For thesimple case of s-valent system, the inversion of the many-body potentials are discussed in detail by using the lattice inversion method.
基金Project supported by the National Natural Science Foundation of China （Grant No 10674015）. Yu Kai-zhi would like to thank Professor Wu Li- Jin for valuable discussions on the hyperfine calcula- tions.
文摘In this paper a relativistic many-body perturbation calculation is performed to calculate the hyperfine constants of the ground states for lithium-like isoelectronic sequence. Zeroth-order hyperfine constants are calculated with DiracFock wavefunctions, and the finite basis sets of the Dirac Fock equations are constructed by B splines. With the finite basis sets, the core polarization and the correlation effect are evaluated.
基金supported by the National Natural Science Foundation of China (Grant Nos. 11147158 and 10965002)the Natural Science Foundation of Jiangxi Province, China (Grant No. 2010GQW0031)the Scientific Project of Jiangxi Education Department, China (Grant No. GJJ11540)
文摘The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.
