The kernel energy method(KEM) has been shown to provide fast and accurate molecular energy calculations for molecules at their equilibrium geometries.KEM breaks a molecule into smaller subsets,called kernels,for the p...The kernel energy method(KEM) has been shown to provide fast and accurate molecular energy calculations for molecules at their equilibrium geometries.KEM breaks a molecule into smaller subsets,called kernels,for the purposes of calculation.The results from the kernels are summed according to an expression characteristic of KEM to obtain the full molecule energy.A generalization of the kernel expansion to density matrices provides the full molecule density matrix and orbitals.In this study,the kernel expansion for the density matrix is examined in the context of density functional theory(DFT) Kohn-Sham(KS) calculations.A kernel expansion for the one-body density matrix analogous to the kernel expansion for energy is defined,and is then converted into a normalizedprojector by using the Clinton algorithm.Such normalized projectors are factorizable into linear combination of atomic orbitals(LCAO) matrices that deliver full-molecule Kohn-Sham molecular orbitals in the atomic orbital basis.Both straightforward KEM energies and energies from a normalized,idempotent density matrix obtained from a density matrix kernel expansion to which the Clinton algorithm has been applied are compared to reference energies obtained from calculations on the full system without any kernel expansion.Calculations were performed both for a simple proof-of-concept system consisting of three atoms in a linear configuration and for a water cluster consisting of twelve water molecules.In the case of the proof-of-concept system,calculations were performed using the STO-3 G and6-31 G(d,p) bases over a range of atomic separations,some very far from equilibrium.The water cluster was calculated in the 6-31 G(d,p) basis at an equilibrium geometry.The normalized projector density energies are more accurate than the straightforward KEM energy results in nearly all cases.In the case of the water cluster,the energy of the normalized projector is approximately four times more accurate than the straightforward KEM energy result.The KS density matrices of 展开更多
Effect of residual Doppler averaging on the probe absorption in an alkali vapor medium in the presence of a coherent pump beam is studied analytically for the Ξ type system. A coherent probe field is assumed to conne...Effect of residual Doppler averaging on the probe absorption in an alkali vapor medium in the presence of a coherent pump beam is studied analytically for the Ξ type system. A coherent probe field is assumed to connect the ground level with the intermediate level whereas a coherent control beam is supposed to act between the intermediate energy level and the uppermost level. Optical Bloch equations（OBE） for a three-level Ξ type system and a four-level Ξ type system are derived by using density matrix formalism. These equations are solved by an analytic method to determine the probe response, which not only depends on the wavelength difference between the control（pump） field and the probe field but shows substantially different features depending on whether the wavelength of the control field is greater than that of the probe field or the reverse. The effect of temperature on probe response is also shown. Enhancement in probe absorption and additional features are noticed under a strong probe limit at room temperature. The four-level Ξ type system has two ground levels and this leads to substantial modification in the simulated probe absorption as compared to the three-level system.展开更多
The Bose-Hubbard model with an effective off-site three-body tunneling,characterized by jumps towards one another,between one atom on a site and a pair atoms on the neighborhood site,is studied systematically on a one...The Bose-Hubbard model with an effective off-site three-body tunneling,characterized by jumps towards one another,between one atom on a site and a pair atoms on the neighborhood site,is studied systematically on a one-dimensional（1D） lattice,by using the density matrix renormalization group method.The off-site trimer superfluid,condensing at momentum k = 0,emerges in the softcore Bose-Hubbard model but it disappears in the hardcore Bose-Hubbard model.Our results numerically verify that the off-site trimer superfluid phase derived in the momentum space from[Phys.Rev.A81,011601（R）（2010）]is stable in the thermodynamic limit.The off-site trimer superfluid phase,the partially off-site trimer superfluid phase and the Mott insulator phase are found,as well as interesting phase transitions,such as the continuous or first-order phase transition from the trimer superfluid phase to the Mott insulator phase.Our results are helpful in realizing this novel off-site trimer superfluid phase by cold atom experiments.展开更多
文摘The kernel energy method(KEM) has been shown to provide fast and accurate molecular energy calculations for molecules at their equilibrium geometries.KEM breaks a molecule into smaller subsets,called kernels,for the purposes of calculation.The results from the kernels are summed according to an expression characteristic of KEM to obtain the full molecule energy.A generalization of the kernel expansion to density matrices provides the full molecule density matrix and orbitals.In this study,the kernel expansion for the density matrix is examined in the context of density functional theory(DFT) Kohn-Sham(KS) calculations.A kernel expansion for the one-body density matrix analogous to the kernel expansion for energy is defined,and is then converted into a normalizedprojector by using the Clinton algorithm.Such normalized projectors are factorizable into linear combination of atomic orbitals(LCAO) matrices that deliver full-molecule Kohn-Sham molecular orbitals in the atomic orbital basis.Both straightforward KEM energies and energies from a normalized,idempotent density matrix obtained from a density matrix kernel expansion to which the Clinton algorithm has been applied are compared to reference energies obtained from calculations on the full system without any kernel expansion.Calculations were performed both for a simple proof-of-concept system consisting of three atoms in a linear configuration and for a water cluster consisting of twelve water molecules.In the case of the proof-of-concept system,calculations were performed using the STO-3 G and6-31 G(d,p) bases over a range of atomic separations,some very far from equilibrium.The water cluster was calculated in the 6-31 G(d,p) basis at an equilibrium geometry.The normalized projector density energies are more accurate than the straightforward KEM energy results in nearly all cases.In the case of the water cluster,the energy of the normalized projector is approximately four times more accurate than the straightforward KEM energy result.The KS density matrices of
文摘Effect of residual Doppler averaging on the probe absorption in an alkali vapor medium in the presence of a coherent pump beam is studied analytically for the Ξ type system. A coherent probe field is assumed to connect the ground level with the intermediate level whereas a coherent control beam is supposed to act between the intermediate energy level and the uppermost level. Optical Bloch equations（OBE） for a three-level Ξ type system and a four-level Ξ type system are derived by using density matrix formalism. These equations are solved by an analytic method to determine the probe response, which not only depends on the wavelength difference between the control（pump） field and the probe field but shows substantially different features depending on whether the wavelength of the control field is greater than that of the probe field or the reverse. The effect of temperature on probe response is also shown. Enhancement in probe absorption and additional features are noticed under a strong probe limit at room temperature. The four-level Ξ type system has two ground levels and this leads to substantial modification in the simulated probe absorption as compared to the three-level system.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11305113)the Project GDW201400042 for the“High End Foreign Experts Program”
文摘The Bose-Hubbard model with an effective off-site three-body tunneling,characterized by jumps towards one another,between one atom on a site and a pair atoms on the neighborhood site,is studied systematically on a one-dimensional（1D） lattice,by using the density matrix renormalization group method.The off-site trimer superfluid,condensing at momentum k = 0,emerges in the softcore Bose-Hubbard model but it disappears in the hardcore Bose-Hubbard model.Our results numerically verify that the off-site trimer superfluid phase derived in the momentum space from[Phys.Rev.A81,011601（R）（2010）]is stable in the thermodynamic limit.The off-site trimer superfluid phase,the partially off-site trimer superfluid phase and the Mott insulator phase are found,as well as interesting phase transitions,such as the continuous or first-order phase transition from the trimer superfluid phase to the Mott insulator phase.Our results are helpful in realizing this novel off-site trimer superfluid phase by cold atom experiments.
