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

We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha-…

We employ the time-dependent Hartree-Fock (TDHF) method to study various aspects of the reactions utilized in searches for superheavy elements. These include capture cross-sections, quasifission, prediction of $P_{\mathrm{CN}}$, and other…

The stretching of closed-shell molecules is a qualitative problem for restricted Hartree-Fock that is usually circumvented by the use of unrestricted Hartree-Fock (UHF). UHF is well known to break the spin symmetry at the Coulson-Fischer…

Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of correlation consistent basis sets up to quintuple zeta…

We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…

We present an alternative scheme for calculating the unrestricted Hartree-Fock equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity and…

We investigate pfaffian trial wave functions with singlet and triplet pair orbitals by quantum Monte Carlo methods. We present mathematical identities and the key algebraic properties necessary for efficient evaluation of pfaffians.…

We study the Hartree-Fock model for pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator \sqrt{(pc)^2+(mc^2)^2}-mc^2. We prove the existence of a Hartree-Fock…

Evolutions of single-particle energies and Z=64 sub-shell along the isotonic chain of N=82 are investigated in the density dependent relativistic Hartree-Fock (DDRHF) theory in comparison with other commonly used mean field models such as…

Recently, a microscopically motivated nuclear energy density functional was derived by applying the density matrix expansion to the Hartree-Fock (HF) energy obtained from long-range chiral effective field theory two- and three-nucleon…

The crystalline structure of ground-state orthorhombic SrRuO$_3$ is reproduced by applying hybrid density functional theory scheme to the functionals based on the revised generalized-gradient approximations for solid-state calculations. The…

Time-dependent Hartree-Fock (TDHF) is one of the fundamental post-Hartree-Fock (HF) methods to describe excited states. In its Tamm-Dancoff form, equivalent to Configuration Interaction Singles, it is still widely used and particularly…

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…

In this work we study how to extend a partial action of a Hopf Algebra $A$ on an algebra $R$ to a partial action of a Hopf-Ore extension of $A$ on $R$. As consequence, we characterize all partial actions of rank one Hopf algebras (in…

This work is aimed at the multi-configuration Hartree-Fock calculations of the 6s ionization energies of lanthanides with configurations [Xe]4f^{N}6s^{2}. Authors have used the ATSP MCHF version in which there are new codes for calculation…

We describe the new version 3.00 of the code HFBTHO that solves the nuclear Hartree-Fock (HF) or Hartree-Fock-Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have…

The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…

The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…

We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, Holomorphic Hartree-Fock theory, where we modify the SCF equations…

Evolutionary algorithms for molecular design require computationally efficient yet accurate fitness functions. We systematically benchmark Hartree-Fock and density functional theory for predicting molecular first hyperpolarizability…