Related papers: ROHF Theory Made Simple
The pseudo-spin symmetry (PSS) is investigated in the density-dependent relativistic Hartree-Fock theory by taking {the} doubly magic nucleus $^{132}$Sn as a representative. It is found that the Fock terms bring significant contributions to…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
The inverse Kohn-Sham density-functional theory (inv-KS) for the electron density of the Hartree-Fock (HF) wave function was revisited within the context of the optimized effective potential (HF- OEP). First, it is proved that the exchange…
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…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The Microscopic Otical Model Potential is evaluated within a relativistic scheme which provides a natural and consistent relation between the spin-orbit part and the central part of the potential. The Dirac-Brueckner-Hartree-Fock (DBHF)…
In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…
The symmetric nuclear matter and pure neutron matter are investigated by the relativistic Brueckner-Hartree-Fock (RBHF) theory with the covariant chiral nuclear forces up to the next-to-leading order~(NLO). A fitting scheme to ensure the…
Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
The density-dependent relativistic Hartree-Fock (DDRHF) theory is extended to include $\Delta$-isobars for the study of dense nuclear matter and neutron stars. To this end, we solve the Rarita-Schwinger equation for spin-3/2 particle. Both…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
The development of reliable ab initio methods for light-matter strong coupling is necessary for a deeper understanding of molecular polaritons. The recently developed strong coupling quantum electrodynamics Hartree-Fock model (SC-QED-HF)…
The recent progress in the localized covariant density functional constrained by the relativistic Hartree-Fock theory is briefly presented by taking the Gamow-Teller resonance in 90Zr as an example. It is shown that the constraints…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space. We prove that, whenever…
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…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…