In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep compu...In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep computing unit)heterogeneous computing platform.Multiple hybrid parallel schemes are assessed using a range of model systems,including those with up to 1200 atoms and 10000 basis func-tions.The findings of our research reveal that,during Hartree-Fock(HF)calculations,a single DCU ex-hibits 33.6 speedups over 32 C86 CPU cores.Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform,the Hygon platform exhibits good cost-effective-ness,showing great potential in quantum chemistry calculation and other high-performance scientific computations.展开更多
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
An axially quadruple-octupole deformed relativistic Hartree-Fock(O-RHF)model with density-dependent meson-nucleon couplings is developed in this study.In this model,the reflection symmetry is not preserved,and the int...An axially quadruple-octupole deformed relativistic Hartree-Fock(O-RHF)model with density-dependent meson-nucleon couplings is developed in this study.In this model,the reflection symmetry is not preserved,and the integro-differential Dirac equations are solved by expanding the Dirac spinor on the spherical Dirac Woods-Saxon basis.The reliability of the newly developed O-RHF model is demonstrated by taking the octupole nucleus^(144)Ba as an example,and the octupole deformation effects in^(144)Ba are analyzed using the RHF Lagrangians PKOi and RMF Lagrangian DD-ME2.We find that the O-RHF models reproduce the octupole deformation of within the uncertainty of experimental results.Moreover,the presence of the Fock terms can enhance the intrusion of the neutron and proton waves,which leads to enhanced effects of octupole deformation for.In particular,owing to the repulsive tensor coupling between the intruding waves and the core of^(144)Ba,the tensor force component carried by theπ-PV coupling,which contributes only via the Fock terms,likely plays an unfavorable role in the occurrence of the octupole deformation of^(144)Ba.展开更多
The configuration interaction relativistic Hartree-Fock(CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model(CISM), the CI-RHF model can be applied to study the s...The configuration interaction relativistic Hartree-Fock(CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model(CISM), the CI-RHF model can be applied to study the structural properties of a wide range of nuclei without readjusting any parameters, as the effective Hamiltonian for different model spaces can be deduced consistently from a universal density-dependent Lagrangian based on the Hartree-Fock single-particle basis. The convergence of intermediate-state excitations has been examined in evaluating the effective interactions, and the core-polarization effects are illustrated, taking^(18)O as an example. Employing the CI-RHF model, both the bulk properties and low-lying spectra of even-even nuclei^(18-28)Ne have been well-reproduced with the model space restricted to the sd shell. Studies of the isotopic evolution concerning charge radii and low-lying spectra highlight the shell closure at N = 14 for neon isotopes. Furthermore, the cross-shell calculations extending from the sd to p f shell successfully reproduced the low-lying spectra of^(30)Ne and^(32)Ne. Notably,remarkably low excitation energies E(2_(1)^(+)) of ^(30)Ne suggest the disappearance of the conventional magicity N = 20.展开更多
基金supported by the National Natural Science Foundation of China(No.22373112 to Ji Qi,No.22373111 and 21921004 to Minghui Yang)GH-fund A(No.202107011790)。
文摘In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep computing unit)heterogeneous computing platform.Multiple hybrid parallel schemes are assessed using a range of model systems,including those with up to 1200 atoms and 10000 basis func-tions.The findings of our research reveal that,during Hartree-Fock(HF)calculations,a single DCU ex-hibits 33.6 speedups over 32 C86 CPU cores.Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform,the Hygon platform exhibits good cost-effective-ness,showing great potential in quantum chemistry calculation and other high-performance scientific computations.
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.
基金Partly supported by the National Natural Science Foundation of China(12275111)the Strategic Priority Research Program of Chinese Academy of Sciences(XDB34000000)+1 种基金the Fundamental Research Funds for the Central Universities lzujbky-2023-stlt01the Supercomputing Center of Lanzhou University。
文摘An axially quadruple-octupole deformed relativistic Hartree-Fock(O-RHF)model with density-dependent meson-nucleon couplings is developed in this study.In this model,the reflection symmetry is not preserved,and the integro-differential Dirac equations are solved by expanding the Dirac spinor on the spherical Dirac Woods-Saxon basis.The reliability of the newly developed O-RHF model is demonstrated by taking the octupole nucleus^(144)Ba as an example,and the octupole deformation effects in^(144)Ba are analyzed using the RHF Lagrangians PKOi and RMF Lagrangian DD-ME2.We find that the O-RHF models reproduce the octupole deformation of within the uncertainty of experimental results.Moreover,the presence of the Fock terms can enhance the intrusion of the neutron and proton waves,which leads to enhanced effects of octupole deformation for.In particular,owing to the repulsive tensor coupling between the intruding waves and the core of^(144)Ba,the tensor force component carried by theπ-PV coupling,which contributes only via the Fock terms,likely plays an unfavorable role in the occurrence of the octupole deformation of^(144)Ba.
基金partly supported by the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB34000000)the Fundamental Research Funds for the Central Universities (lzujbky-2023-stlt01)+2 种基金the National Key Research and Development (R&D) Program (2021YFA1601500)the National Natural Science Foundation of China (1240050235, 12275111)the Supercomputing Center of Lanzhou University,China。
文摘The configuration interaction relativistic Hartree-Fock(CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model(CISM), the CI-RHF model can be applied to study the structural properties of a wide range of nuclei without readjusting any parameters, as the effective Hamiltonian for different model spaces can be deduced consistently from a universal density-dependent Lagrangian based on the Hartree-Fock single-particle basis. The convergence of intermediate-state excitations has been examined in evaluating the effective interactions, and the core-polarization effects are illustrated, taking^(18)O as an example. Employing the CI-RHF model, both the bulk properties and low-lying spectra of even-even nuclei^(18-28)Ne have been well-reproduced with the model space restricted to the sd shell. Studies of the isotopic evolution concerning charge radii and low-lying spectra highlight the shell closure at N = 14 for neon isotopes. Furthermore, the cross-shell calculations extending from the sd to p f shell successfully reproduced the low-lying spectra of^(30)Ne and^(32)Ne. Notably,remarkably low excitation energies E(2_(1)^(+)) of ^(30)Ne suggest the disappearance of the conventional magicity N = 20.
