相关论文: On the Reduced Hartree-Fock Equations with a Small…

We prove the existence of solutions of the reduced Hartree-Fock equations at finite temperature for a periodic crystal with a small defect, and show total screening of the defect charge by the electrons. We also show the convergence of the…

The simulation of excited states at low computational cost remains an open challenge for electronic structure (ES) methods. While much attention has been given to orthogonal ES methods, relatively little work has been done to develop…

The self-energy of the Dirac Brueckner-Hartree-Fock calculation in nuclear matter is parametrized by introducing density-dependent coupling constants of isoscalar mesons in the relativistic Hartree-Fock (RHF) approach where isoscalar meson…

A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…

We show that there is an one-to-one correspondence between solutions to the Poisson-Landscape equations and the reduced Hartree-Fock equations in the semi-classical limit at low temperature. Moreover, we prove that the difference between…

Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…

Range-separated hybrid functionals (RSH) with ``ionization energy'' and/or ``optimal tuning'' of the screening parameter have proven to be among the most practical and accurate approaches for describing excited-state properties across a…

The adaptively compressed exchange (ACE) method provides an efficient way for solving Hartree-Fock-like equations in quantum physics, chemistry, and materials science. The key step of the ACE method is to adaptively compress an operator…

In a relativistic Brueckner-Hartree-Fock calculation we include explicit negative-energy states in the two-body propagator. This is achieved by using the Gross spectator-equation, modified by medium effects. Qualitatively our results…

We study the relativistic electron-positron field at positive temperature in the Hartree-Fock-approximation. We consider both the case with and without exchange term, and investigate the existence and properties of minimizers. Our approach…

On the way of a microscopic derivation of covariant density functionals, the first complete solution of the relativistic Brueckner-Hartree-Fock (RBHF) equations is presented for symmetric nuclear matter. In most of the earlier…

The exchange part of energy density of the linear Dirac--Hartree--Fock (DHF) model in symmetric nuclear matter is evaluated in a parameter--free closed form and expressed as density functional. After the rearranging terms the relativistic…

Restricted open-shell Hartree-Fock (ROHF) theory is formulated as a projected self-consistent unrestricted HF (UHF) model by mathematically constraining spin density eigenvalues. The resulting constrained UHF (CUHF) wave function is…

We present a relativistic chiral effective theory for symmetric and asymmetric nuclear matter taken in the Hartree-Fock scheme. The nuclear binding is insured by a background chiral invariant scalar field associated with the radial…

Self-consistent Hartree-Fock approximation combined with solutions of the Bethe-Salpeter equation offers a powerful tool for studies of strong correlation effects arising in condensed matter models, nuclear physics, quantum field theories,…

Starting from the Bonn potential, relativistic Brueckner-Hartree-Fock (RBHF) equations are solved for nuclear matter in the full Dirac space, which provides a unique way to determine the single-particle potentials and avoids the…

The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…

We explore the existence and behaviour of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with $n$ basis functions is rigorously identified as…

The low-energy structure of hadrons can be described systematically using effective field theory, and the parameters of the effective theory can be determined from lattice QCD computations. Recent work, however, points to inconsistencies…

We present a time-dependent localized Hartree-Fock density-functional linear response approach for the treatment of photoionization of atomic systems. This approach employs a spin-dependent localized Hartree-Fock (SLHF) exchange potential…