A quantitative structure-spectrum relationship (QSSR) model was developed to simulate 13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model,using multiple linear reg...A quantitative structure-spectrum relationship (QSSR) model was developed to simulate 13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model,using multiple linear regression,contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R2= 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability,the model was further used to predict the 13C NMR spectra of the carbinol carbon atoms of other nine compounds which were not included in the developed model. The average relative errors are 0.94% and 1.70%,respectively,for the training set and the predictive set. The model is statistically significant and shows good stability for data variation as tested by the leave-one-out (LOO) cross-validation. The comparison with other approaches also reveals good performance of this method.展开更多
A scheme of two-dimensional(2D) atom localization induced by a squeezed vacuum is proposed, in which the threelevel V-type atoms interact with two classical standing-wave fields. It is found that when the environment ...A scheme of two-dimensional(2D) atom localization induced by a squeezed vacuum is proposed, in which the threelevel V-type atoms interact with two classical standing-wave fields. It is found that when the environment is changed from an ordinary vacuum to a squeezed vacuum, the 2D atom localization is realized by detecting the position-dependent resonance fluorescence spectrum. For comparison, we demonstrate that the atom localization originating from the quantum interference effect is distinct from that induced by a squeezed vacuum. Furthermore, the combined effects of the squeezed vacuum and quantum interference are also discussed under appropriate conditions. The internal physical mechanism is analyzed in terms of dressed-state representation.展开更多
The resonant frequency of metamaterials structured with split ring resonator(SRR) meta-atoms is determined primarily through the capacitance and inductance of the individual meta-atoms. Two designs that vary inductanc...The resonant frequency of metamaterials structured with split ring resonator(SRR) meta-atoms is determined primarily through the capacitance and inductance of the individual meta-atoms. Two designs that vary inductance incrementally were modeled, simulated, fabricated, and tested to investigate the role inductance plays in metamaterial designs. The designs consisted of strategically adding sections to the SRR to increase the inductance, but in a manner that minimized capacitance variations. Each design showed a shift in resonant frequency that was proportional to the length of the added section. As the length of each section was increased, the resonant frequency shifted from 2.78 GHz to 2.18 GHz.展开更多
We examine the effects of driving field linewidth on a one-atom dressed state laser. Unexpectedly, the linewidth leads to anomalous effects on the cavity field. The mean photon number of the cavity field is raised or ...We examine the effects of driving field linewidth on a one-atom dressed state laser. Unexpectedly, the linewidth leads to anomalous effects on the cavity field. The mean photon number of the cavity field is raised or the normalized variance is reduced to a certain degree as the linewidth increases for an appropriate range of parameters. The responsible mechanism is attributed to the fluctuation-induced modification of the electromagnetic reservoir where the atom stays.展开更多
The B-spline basis set plus complex scaling method is applied to the numerical calculation of the exact resonance parameters Er and Г/2 of a hydrogen atom in parallel electric and magnetic fields. The method can calc...The B-spline basis set plus complex scaling method is applied to the numerical calculation of the exact resonance parameters Er and Г/2 of a hydrogen atom in parallel electric and magnetic fields. The method can calculate the ground and higher excited resonances accurately and efficiently. The resonance parameters with accuracies of 10^-9 - 10^-12 for hydrogen atom in parallel fields with different field strengths and symmetries are presented and compared with previous ones. Extension to the calculation of Rydberg atom in crossed electric and magnetic fields and of atomic double excited states in external electric fields is discussed.展开更多
Motivated by recent theoretical and experimental advances in quantum simulations using alkaline earth(AE)atoms,we put forward a proposal to detect the Kondo physics in a cold atomic system.It has been demonstrated tha...Motivated by recent theoretical and experimental advances in quantum simulations using alkaline earth(AE)atoms,we put forward a proposal to detect the Kondo physics in a cold atomic system.It has been demonstrated that the intrinsic spin-exchange interaction in AE atoms can be significantly enhanced near a confinement-induced resonance(CIR),which facilitates the simulation of Kondo physics.Since the Kondo effect appears only for antiferromagnetic coupling,we find that the conductivity of such system exhibits an asymmetry across a resonance of spin-exchange interaction.The asymmetric conductivity can serve as the smoking gun evidence for Kondo physics in the cold atom context.When an extra magnetic field ramps up,the spin-exchange process near Fermi surface is suppressed by Zee-man energy and the conductivity becomes more and more symmetric.Our results can be verified in the current experimental setup.展开更多
Titanium alloys are composed ofαandβphases and are classified as nearα,dual-phaseα+β,andβtypes.This study attempts to derive their general composition formulas within the cluster-plus-glue-atom model by interpre...Titanium alloys are composed ofαandβphases and are classified as nearα,dual-phaseα+β,andβtypes.This study attempts to derive their general composition formulas within the cluster-plus-glue-atom model by interpreting Ti-6A1-4V and other popular dual-phaseα+βTi alloy s with well-established chemical compositions.Our model identifiedαmolecule-like structural unit that covers onlyαnearest-neighbor cluster along withαfew next-neighbor glue atoms,which can be represented as"[cluster](glue atoms)x".The structural units of theαandβphases in Ti-6Al-4V,α-[Al-Ti_(12)](AlTi_(2)),andβ-[Al-Ti_(14)](V2Ti),were derived first and were in an unusual unit ratio of about 2.33:1.To obtain an alloy composition formula that satisfied this unit ratio,the two clusters were treated as hard spheres of different radii and packed according to the clusterplusglueatom model.Our calculations determined that the Ti-6A1-4V alloy unit is composed of 12α-[Al-Ti_(12)](AlTi_(2))and 5β-[Al-Ti_(14)](V2Ti)units(Ti-6.05A1-3.94V wt.%),with the fractional volume of theβphase being 32.5 vol.%,which is in agreement with experimental data.Finally,we describe how the chemical formulas of theαand p phases explain the high temperature near-a alloys(such as Ti-1100,[Al-(Ti_(0.97)Zr_(0.03))_(12)](Al_(0.67)Si_(0.12)Sn_(0.18)Mo_(0.03))_(1.01)Ti_(1.99))and high-strengthβ-Ti alloys(such as Ti-5553,[Al-Ti_(14)](Al_(0.24)Fe_(0.03)Cr_(0.20)-Mo_(0.18)V0.35)_(2.45)Ti_(0.55)),respectively.展开更多
Interaction potentials for LiCI（X^1∑＋） are constructed by the highly accurate valence internally contracted multireference configuration interaction in combination with a number of large correlation-consistent bas...Interaction potentials for LiCI（X^1∑＋） are constructed by the highly accurate valence internally contracted multireference configuration interaction in combination with a number of large correlation-consistent basis sets, which are used to determine the spectroscopic parameters （D0, De, Re, ωe, ωeχe, Be and αe）. The potentials obtained at the basis sets, i.e., aug-cc-pV5Z-JKFI for Cl and cc-pV5Z for Li, are selected to study the elastic collision properties of Li and Cl atoms at the impact energies from 1.0 ×10^-12 to 1.0× 10-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and their shapes are mainly dominated by the s-partial wave at very low impact energies. Only one shape resonance can be found in the total elastic cross sections over the present collision energy regime, which is rather strong and obviously broadened by the overlap contributions of the abundant resonances coming from various partial waves. Abundant resonances exist for the elastic partial-wave cross sections until l= 22 partial waves. The vibrational manifolds of the LiCI（X^1∑＋） molecule, which are predicted at the present level of theory and the basis sets cc-pV5Z for Li and the aug-cc-pV5Z-JKFI for Cl, should achieve much high accuracy due to the employment of the large correlation-consistent basis sets.展开更多
基金Projects(20775010, 21075011) supported by the National Natural Science Foundation of ChinaProject(2008AA05Z405) supported by the National High-tech Research and Development Program of China+2 种基金Project(09JJ3016) supported by the Natural Science Foundation of Hunan Province, ChinaProject(09C066) supported by the Scientific Research Fund of Hunan Provincial Education Department, ChinaProject(2010CL01) supported by the Foundation of Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation, China
文摘A quantitative structure-spectrum relationship (QSSR) model was developed to simulate 13C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model,using multiple linear regression,contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R2= 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability,the model was further used to predict the 13C NMR spectra of the carbinol carbon atoms of other nine compounds which were not included in the developed model. The average relative errors are 0.94% and 1.70%,respectively,for the training set and the predictive set. The model is statistically significant and shows good stability for data variation as tested by the leave-one-out (LOO) cross-validation. The comparison with other approaches also reveals good performance of this method.
基金supported by the National Natural Science Foundation of China(Grant Nos.11574179 and 11204099)the Natural Science Foundation of Hubei Province,China(Grant No.2014CFC1148)
文摘A scheme of two-dimensional(2D) atom localization induced by a squeezed vacuum is proposed, in which the threelevel V-type atoms interact with two classical standing-wave fields. It is found that when the environment is changed from an ordinary vacuum to a squeezed vacuum, the 2D atom localization is realized by detecting the position-dependent resonance fluorescence spectrum. For comparison, we demonstrate that the atom localization originating from the quantum interference effect is distinct from that induced by a squeezed vacuum. Furthermore, the combined effects of the squeezed vacuum and quantum interference are also discussed under appropriate conditions. The internal physical mechanism is analyzed in terms of dressed-state representation.
文摘The resonant frequency of metamaterials structured with split ring resonator(SRR) meta-atoms is determined primarily through the capacitance and inductance of the individual meta-atoms. Two designs that vary inductance incrementally were modeled, simulated, fabricated, and tested to investigate the role inductance plays in metamaterial designs. The designs consisted of strategically adding sections to the SRR to increase the inductance, but in a manner that minimized capacitance variations. Each design showed a shift in resonant frequency that was proportional to the length of the added section. As the length of each section was increased, the resonant frequency shifted from 2.78 GHz to 2.18 GHz.
基金Supported by the National Natural Science Foundation of China under Grant Nos 60378008 and 10574052.
文摘We examine the effects of driving field linewidth on a one-atom dressed state laser. Unexpectedly, the linewidth leads to anomalous effects on the cavity field. The mean photon number of the cavity field is raised or the normalized variance is reduced to a certain degree as the linewidth increases for an appropriate range of parameters. The responsible mechanism is attributed to the fluctuation-induced modification of the electromagnetic reservoir where the atom stays.
基金Project supported by the National Natural Science Foundation of China (Grant No 10674154)
文摘The B-spline basis set plus complex scaling method is applied to the numerical calculation of the exact resonance parameters Er and Г/2 of a hydrogen atom in parallel electric and magnetic fields. The method can calculate the ground and higher excited resonances accurately and efficiently. The resonance parameters with accuracies of 10^-9 - 10^-12 for hydrogen atom in parallel fields with different field strengths and symmetries are presented and compared with previous ones. Extension to the calculation of Rydberg atom in crossed electric and magnetic fields and of atomic double excited states in external electric fields is discussed.
基金This work was supported by the National Key R&D Program of China under Grant No.2018YFA0307601the National Natural Science Foundation of China under Grant No.11804268.
文摘Motivated by recent theoretical and experimental advances in quantum simulations using alkaline earth(AE)atoms,we put forward a proposal to detect the Kondo physics in a cold atomic system.It has been demonstrated that the intrinsic spin-exchange interaction in AE atoms can be significantly enhanced near a confinement-induced resonance(CIR),which facilitates the simulation of Kondo physics.Since the Kondo effect appears only for antiferromagnetic coupling,we find that the conductivity of such system exhibits an asymmetry across a resonance of spin-exchange interaction.The asymmetric conductivity can serve as the smoking gun evidence for Kondo physics in the cold atom context.When an extra magnetic field ramps up,the spin-exchange process near Fermi surface is suppressed by Zee-man energy and the conductivity becomes more and more symmetric.Our results can be verified in the current experimental setup.
基金supported by the National Key Research and Development Program of China(Grant No.2016YFB1100103)the Science Research Project of Liaoning Province Education Department(Grant No.JDL2019023)+1 种基金the Natural Science Foundation of Liaoning Province(Grant No.2020-BS-208)the Open Project of Key Laboratory of Materials Modification by Laser,Ion and Electron Beams(Grant No.KF2006)。
文摘Titanium alloys are composed ofαandβphases and are classified as nearα,dual-phaseα+β,andβtypes.This study attempts to derive their general composition formulas within the cluster-plus-glue-atom model by interpreting Ti-6A1-4V and other popular dual-phaseα+βTi alloy s with well-established chemical compositions.Our model identifiedαmolecule-like structural unit that covers onlyαnearest-neighbor cluster along withαfew next-neighbor glue atoms,which can be represented as"[cluster](glue atoms)x".The structural units of theαandβphases in Ti-6Al-4V,α-[Al-Ti_(12)](AlTi_(2)),andβ-[Al-Ti_(14)](V2Ti),were derived first and were in an unusual unit ratio of about 2.33:1.To obtain an alloy composition formula that satisfied this unit ratio,the two clusters were treated as hard spheres of different radii and packed according to the clusterplusglueatom model.Our calculations determined that the Ti-6A1-4V alloy unit is composed of 12α-[Al-Ti_(12)](AlTi_(2))and 5β-[Al-Ti_(14)](V2Ti)units(Ti-6.05A1-3.94V wt.%),with the fractional volume of theβphase being 32.5 vol.%,which is in agreement with experimental data.Finally,we describe how the chemical formulas of theαand p phases explain the high temperature near-a alloys(such as Ti-1100,[Al-(Ti_(0.97)Zr_(0.03))_(12)](Al_(0.67)Si_(0.12)Sn_(0.18)Mo_(0.03))_(1.01)Ti_(1.99))and high-strengthβ-Ti alloys(such as Ti-5553,[Al-Ti_(14)](Al_(0.24)Fe_(0.03)Cr_(0.20)-Mo_(0.18)V0.35)_(2.45)Ti_(0.55)),respectively.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 60777012 and 10874064)the Program for Science and Technology Innovation Talents in Universities of Henan Province,China (Grant No. 2008HASTIT008)
文摘Interaction potentials for LiCI（X^1∑＋） are constructed by the highly accurate valence internally contracted multireference configuration interaction in combination with a number of large correlation-consistent basis sets, which are used to determine the spectroscopic parameters （D0, De, Re, ωe, ωeχe, Be and αe）. The potentials obtained at the basis sets, i.e., aug-cc-pV5Z-JKFI for Cl and cc-pV5Z for Li, are selected to study the elastic collision properties of Li and Cl atoms at the impact energies from 1.0 ×10^-12 to 1.0× 10-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and their shapes are mainly dominated by the s-partial wave at very low impact energies. Only one shape resonance can be found in the total elastic cross sections over the present collision energy regime, which is rather strong and obviously broadened by the overlap contributions of the abundant resonances coming from various partial waves. Abundant resonances exist for the elastic partial-wave cross sections until l= 22 partial waves. The vibrational manifolds of the LiCI（X^1∑＋） molecule, which are predicted at the present level of theory and the basis sets cc-pV5Z for Li and the aug-cc-pV5Z-JKFI for Cl, should achieve much high accuracy due to the employment of the large correlation-consistent basis sets.
