相关论文: Extension of the HF program to partially filled f-…

We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…

We show that considerable orbital magnetic moments and magneto-crystalline anisotropy energies are obtained for a Fe monatomic wire described in a tight-binding method with intra-atomic electronic interactions treated in a full Hartree Fock…

The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…

Several technical aspects concerning the evaluation of the overlap between two mean field wave functions of the Hartree Fock Bogoliubov type, are discussed. The limit when several orbitals become fully occupied is derived as well as the…

The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being…

We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…

We demonstrate that the microscopic Time-dependent Hartree-Fock (TDHF) theory provides an important approach to shed light on the nuclear dynamics leading to the formation of superheavy elements. In particular, we discuss studying…

Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…

The density functional scheme for calculating the pair density is presented by means of the constrained-search technique. The resultant single-particle equation takes the form of the modified Hartree-Fock equation which contains the kinetic…

A new approach, motivated by Fock space localization, for constructing a reduced many-particle Hilbert space is proposed and tested. The self-consistent Hartree-Fock (SCHF) approach is used to obtain a single-electron basis from which the…

The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic…

In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…

We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…

Hartree--Fock theory is one of the most ancient methods of computational chemistry, but up to the present day quantum chemical calculations on Hartree--Fock level or with hybrid density functional theory can be excessively time consuming.…

We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…

We describe the new version (v1.75r) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock problem by using the Cartesian deformed harmonic-oscillator basis. Three minor errors that went undetected in the previous version have been…

We present the results of calculations of outer shell non-dipole angular anisotropy parameters for semi-filled shell atoms in the Hartree-Fock (HF) one-electron approximation and with account of inter-electron correlations in the frame of…

We apply a formalism recently developed to carry out Generator Coordinate Method calculations using a set of Hartree- Fock- Bogoliubov wave functions, where each of the members of the set can be expanded in an arbitrary basis. In this paper…

Multiconfiguration Hartree-Fock (MCHF) and multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations are performed for the $2p^{5}~^{2}P^{o}$, $2p^4(^{3}P)3s~^{4}P$, $2p^4(^{3}P)3s~^{2}P$ and $2p^4(^{3}P)3p~^{4}S^o$ states of $^{19}$F~I to…

The ground-state phase diagrams of the three-orbital t2g Hubbard model are studied using a Hartree-Fock approximation. First, a complete set of multipolar order parameters for t2g models defined in terms of the effective total angular…