相关论文: Extension of the HF program to partially filled f-…
Pariser-Parr-Pople (P-P-P) model Hamiltonian is employed frequently to study the electronic structure and optical properties of $\pi$-conjugated systems. In this paper we describe a Fortran 90 computer program which uses the P-P-P model…
The Hartree-Fock exchange operator is an integral operator arising in the Hartree-Fock method and replaced by a multiplicative operator (a local potential) in Kohn-Sham density functional theory. This article presents a detailed analysis of…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
We consider a molecule described by the Hartree-Fock model without the exchange term. We prove that nuclei of total charge $Z$ can bind at most $Z+C$ electrons, where $C$ is a constant independent of $Z$.
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…
Accurate ab initio calculations of the energy levels of the superheavy elements Z=112 are presented. Relativistic Hartree-Fock and configuration interaction methods are combined with the many-body perturbation theory to construct the…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
The Hartree-Fock ground-state phase diagram of the one-dimensional Hubbard model is calculated in the $\mu-U$ plane, restricted to phases with no charge density modulation, extending the results presented in cond-mat/9511116. This allows…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
Properties of strongly interacting, two-component finite Fermi systems are discussed within the recently developed coordinate-space Hartree-Fock-Bogoliubov (HFB) code {\hfbax}. Two illustrative examples are presented: (i) weakly bound…
A computation of the cuprate phase diagram is presented. Adiabatic deformability back to the density function band structure is assumed. Symmetry constraints lead to a fermi liquid theory with 5 interaction parameters. Two of these are…
The combinatorial properties of partitions with various restrictions on their hooksets are explored. A connection with numerical semigroups extends current results on simultaneous s/t-cores. Conditions that suffice for a partition to…
The Hartree-Fock equation which is the Euler-Lagrange equation corresponding to the Hartree-Fock energy functional is used in many-electron problems. Since the Hartree-Fock equation is a system of nonlinear eigenvalue problems, the study of…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
The Nambu-Gorkov generalized Hartree-Fock theory of superconductivity is further generalized to treat simultaneously two kinds of correlations: the correlations that lead to superconductivity, as well as the correlations that produce the…
The ab initio quasirelativistic Hartree-Fock method developed specifically for the calculation of spectral parameters of heavy atoms and highly charged ions is used to derive spectral data for the 4s$^2$4p$^5$, 4s$^2$4p$^4$4d and 4s4p$^6$…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…
A systematic and quantitative validation of the K and L shell X-ray transition probability calculations according to different theoretical methods has been performed against experimental data. This study is relevant to the optimization of…