Related papers: B-Spline basis Hartree-Fock method for arbitrary c…
We present a simplified method to generate the Hartree-Fock Gamow basis from realistic nuclear forces. The Hartree-Fock iteration in the harmonic-oscillator basis is first performed, and then the obtained HF potential is analytically…
While Hartree-Fock theory is well established as a fundamental approximation for interacting fermions, it has been unclear how to describe corrections to it due to many-body correlations. In this paper we start from the Hartree-Fock state…
To obtain the basis for combining various many-body techniques to QED in a consistent manner, we investigate the theory of quantum electrodynamical self-consistent fields. The reserch interest was born mainly of the electronic structure…
It is shown that, in the self-consistent quantum statistical Hartree-Fock approximation, the number of electronic states localized on one nucleus is finite. This result is obtained on the basis of the general electron-nuclear model of…
We study the behavior of Hartree-Fock (HF) solutions in the vicinity of conical intersections. These are here understood as regions of a molecular potential energy surface characterized by degenerate or nearly-degenerate eigenfunctions with…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground…
The usual Hartree-Fock approximation to the Hubbard model is based on eigenstates of the electron number operator. But this formulation is not unique. A different (and inequivalent) version, formulated in terms of Nambu two-component…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
Starting with a bare nucleon-nucleon interaction, for the first time the full relativistic Brueckner-Hartree-Fock equations are solved for finite nuclei in a Dirac-Woods-Saxon basis. No free parameters are introduced to calculate the…
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…
We perform two types of {\it ab initio} perturbation calculations of effective interactions in the Hartree--Fock (HF) basis instead of the harmonic-oscillator basis: one is called the Brillouin--Wigner (BW) perturbation and another is…
We study the ground-state correlation energy $E_{\rm c}$ of two electrons of opposite spin confined within a $D$-dimensional ball ($D \ge 2$) of radius $R$. In the high-density regime, we report accurate results for the exact and restricted…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…