Relativistic Hartree-Fock equations are derived for an infinite system ofmesons and baryons based on thermo field dynamics and Walecka’s model.The proper-ties of nuclear and neutron matter are studied for various tem...Relativistic Hartree-Fock equations are derived for an infinite system ofmesons and baryons based on thermo field dynamics and Walecka’s model.The proper-ties of nuclear and neutron matter are studied for various temperatures and densities.展开更多
Validity of adiabatic assumption is discussed within the constrained Hartree-Fock theory for self-conjugate nucleus ~(72)Kr.It is shown that the adiabatic assumption does not provide a correct description for the natu...Validity of adiabatic assumption is discussed within the constrained Hartree-Fock theory for self-conjugate nucleus ~(72)Kr.It is shown that the adiabatic assumption does not provide a correct description for the nature of nucleus when a configuration change is involved.The excited Hartree-Fock states and the continuously-connected constrained Hartree-Fock states are given for the first time by applying the configuration dictated constrained Hartree-Fock theory with Gogny force.The importance of self-consistency between the mean-field and the single particle wave functions is emphasized even when a small number of nucleons are involved in the configuration change.展开更多
The 4s4p excitation energies and the 4s24s4pE1 transitions for zinc-like ions from Z = 48 to 54 are calculated by the multi-configuration Dirac-Hartree-Fock （MCDHF） method in this paper. The results for fine-structu...The 4s4p excitation energies and the 4s24s4pE1 transitions for zinc-like ions from Z = 48 to 54 are calculated by the multi-configuration Dirac-Hartree-Fock （MCDHF） method in this paper. The results for fine-structure energy levels, wavelengths and lifetimes between Z = 48 （Cd） and Z = 54 （Xe） are presented and compared with other theoretical and experimental results. The calculated values including core-valence correlation are found to be very similar to other theoretical and experimental values. We believe that our calculated values can guide experimentalists in identifying the fine-structure levels in their future work.展开更多
Hartree-Fock calculations are carried out to describe some properties of 16O and 40Ca nuclei using the two forms of fish-bone potential (I and II). A computer simulation search program has been introduced to solve thi...Hartree-Fock calculations are carried out to describe some properties of 16O and 40Ca nuclei using the two forms of fish-bone potential (I and II). A computer simulation search program has been introduced to solve this problem. The Hilbert space was restricted to three dimensional variational space spanned by single spherical harmonic oscillator orbits. Binding energies, root mean square radii and form factors are found to have a good fit with experimental data.展开更多
The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction spac...The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical information contents. In previous works, we have introduced a multi-reference configuration interaction method, based on the multiple extremes of the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and quadrupole moments of some small molecules using minimal and double, triple and polarized double-zeta bases. In all cases were possible, using a reduced number of configurations, to obtain dipole and quadrupole moments in close agreement with the experimental values and energies without compromising the energy of the state function. These results show the positive effect of the use of the multi-reference Hartree-Fock bases that allowed a better extraction of quantum mechanical information from the several Bω bases. But to extend these ideas for larger systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform distribution of quantum-mechanical information content of the Bω bases, searching identify the factors that allowed obtain the good results cited展开更多
The calculation for ten even-even nuclei of transitional nuclei Zn,Ge,Se andKr is performed by using KB-Ⅱ matrix elements and deformed Hartree-Fock method,and ensuing solutions of the prolate,oblate and particle-hole...The calculation for ten even-even nuclei of transitional nuclei Zn,Ge,Se andKr is performed by using KB-Ⅱ matrix elements and deformed Hartree-Fock method,and ensuing solutions of the prolate,oblate and particle-hole excited configurations ofthese nuclei are obtained.The results show that there are shape transitions and shapecoexistence in A≈70 nucleus region,the single-particle energy levels are different notonly for different mass numbers of the nuclei but also for different configurations.展开更多
This work presents a procedure to optimize the molecular geometry at the Hartree-Fock level, based on a global opti-mization method—the Generalized Simulated Annealing. The main characteristic of this methodology is ...This work presents a procedure to optimize the molecular geometry at the Hartree-Fock level, based on a global opti-mization method—the Generalized Simulated Annealing. The main characteristic of this methodology is that, at least in principle, it enables the mapping of the energy hypersurface as to guarantee the achievement of the absolute minimum. This method does not use expansions of the energy, nor of its derivates, in terms of the conformation variables. Distinctly, it performs a direct optimization of the total Hartree-Fock energy through a stochastic strategy. The algorithm was tested by determining the Hartree-Fock ground state and optimum geometries of the H2, LiH, BH, Li2, CH+, OH?, FH, CO, CH, NH, OH and O2 systems. The convergence of our algorithm is totally independent of the initial point and do not require any previous specification of the orbital occupancies.展开更多
文摘Relativistic Hartree-Fock equations are derived for an infinite system ofmesons and baryons based on thermo field dynamics and Walecka’s model.The proper-ties of nuclear and neutron matter are studied for various temperatures and densities.
基金The project supported in part by the Japanese Society for the Promotion of Science (JSPS) and National Natural Science Foundation of China as the bilateral program between Japan and China.One of the authors (E.G.Zhao) acknowledges the support by National
文摘Validity of adiabatic assumption is discussed within the constrained Hartree-Fock theory for self-conjugate nucleus ~(72)Kr.It is shown that the adiabatic assumption does not provide a correct description for the nature of nucleus when a configuration change is involved.The excited Hartree-Fock states and the continuously-connected constrained Hartree-Fock states are given for the first time by applying the configuration dictated constrained Hartree-Fock theory with Gogny force.The importance of self-consistency between the mean-field and the single particle wave functions is emphasized even when a small number of nucleons are involved in the configuration change.
基金Project supported by the National High Technology Research and Development Program of Chinathe National Natural Science Foundation of China (Grant No. 10874156)the Key Science and Technology Foundation of the China Academy of Engineering Physics (Grant No. 2010A0102003)
文摘The 4s4p excitation energies and the 4s24s4pE1 transitions for zinc-like ions from Z = 48 to 54 are calculated by the multi-configuration Dirac-Hartree-Fock （MCDHF） method in this paper. The results for fine-structure energy levels, wavelengths and lifetimes between Z = 48 （Cd） and Z = 54 （Xe） are presented and compared with other theoretical and experimental results. The calculated values including core-valence correlation are found to be very similar to other theoretical and experimental values. We believe that our calculated values can guide experimentalists in identifying the fine-structure levels in their future work.
文摘Hartree-Fock calculations are carried out to describe some properties of 16O and 40Ca nuclei using the two forms of fish-bone potential (I and II). A computer simulation search program has been introduced to solve this problem. The Hilbert space was restricted to three dimensional variational space spanned by single spherical harmonic oscillator orbits. Binding energies, root mean square radii and form factors are found to have a good fit with experimental data.
文摘The Hartree-Fock equation is non-linear and has, in principle, multiple solutions. The ωth HF extreme and its associated virtual spin-orbitals furnish an orthogonal base Bω of the full configuration interaction space. Although all Bω bases generate the same CI space, the corresponding configurations of each Bω base have distinct quantum-mechanical information contents. In previous works, we have introduced a multi-reference configuration interaction method, based on the multiple extremes of the Hartree-Fock problem. This method was applied to calculate the permanent electrical dipole and quadrupole moments of some small molecules using minimal and double, triple and polarized double-zeta bases. In all cases were possible, using a reduced number of configurations, to obtain dipole and quadrupole moments in close agreement with the experimental values and energies without compromising the energy of the state function. These results show the positive effect of the use of the multi-reference Hartree-Fock bases that allowed a better extraction of quantum mechanical information from the several Bω bases. But to extend these ideas for larger systems and atomic bases, it is necessary to develop criteria to build the multireference Hartree-Fock bases. In this project, we are beginning a study of the non-uniform distribution of quantum-mechanical information content of the Bω bases, searching identify the factors that allowed obtain the good results cited
文摘The calculation for ten even-even nuclei of transitional nuclei Zn,Ge,Se andKr is performed by using KB-Ⅱ matrix elements and deformed Hartree-Fock method,and ensuing solutions of the prolate,oblate and particle-hole excited configurations ofthese nuclei are obtained.The results show that there are shape transitions and shapecoexistence in A≈70 nucleus region,the single-particle energy levels are different notonly for different mass numbers of the nuclei but also for different configurations.
文摘This work presents a procedure to optimize the molecular geometry at the Hartree-Fock level, based on a global opti-mization method—the Generalized Simulated Annealing. The main characteristic of this methodology is that, at least in principle, it enables the mapping of the energy hypersurface as to guarantee the achievement of the absolute minimum. This method does not use expansions of the energy, nor of its derivates, in terms of the conformation variables. Distinctly, it performs a direct optimization of the total Hartree-Fock energy through a stochastic strategy. The algorithm was tested by determining the Hartree-Fock ground state and optimum geometries of the H2, LiH, BH, Li2, CH+, OH?, FH, CO, CH, NH, OH and O2 systems. The convergence of our algorithm is totally independent of the initial point and do not require any previous specification of the orbital occupancies.
