Related papers: Screening in the finite-temperature reduced Hartre…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
Finite element simulations have been used to solve various partial differential equations (PDEs) that model physical, chemical, and biological phenomena. The resulting discretized solutions to PDEs often do not satisfy requisite physical…
The multiconfigurational time-dependent Hartree-Fock equations are discussed and solved for a one-dimensional model of the Helium atom. Results for the ground state energy and two-particle density as well as the absorption spectrum are…
We present, for the first time, a detailed theory of high density matter including the entire baryon octet at finite temperature, based on a fully relativistic mean field model with a consistent treatment of exchange (Fock) terms, using the…
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…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
We determine the ground state of the two-dimensional, fully polarized electron gas within the Hartree-Fock approximation without imposing any particular symmetries on the solutions. At low electronic densities, the Wigner crystal solution…
We consider the approximation of weakly T-coercive operators. The main property to ensure the convergence thereof is the regularity of the approximation (in the vocabulary of discrete approximation schemes). In a previous work the existence…
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employed as the basis. These orbitals satisfy the orthonormality…
We present a detailed description and verification of a discontinuous Galerkin finite element method (DG) for the multi-component chemically reacting compressible Navier-Stokes equations that retains the desirable properties of DG, namely…
This paper focuses on the analysis of a free energy functional, that models a dilute suspension of magnetic nanoparticles in a two-dimensional nematic well. The {\it first part} of the article is devoted to the asymptotic analysis of global…
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…
In this paper, we investigate the ground state of two-dimensional disordered cylinders which contain spinless, interacting electrons using the Hartree-Fock approximation. Calculations of the deviation of the polarization from uniformity…
In the context of scalar field theories, both real and complex, we derive the cutting description at finite temperature (with zero/finite chemical potential) from the cutting rules at zero temperature through the action of a simple thermal…
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…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
We calculate the ground state phase diagram of the homogeneous electron gas in two dimensions within the Hartree-Fock approximation. At high density, we find stable solutions, where the electronic charge and spin density form an…
In order to study structure of the crust in neutron stars, we develop a finite-temperature Skyrme-Hartree-Fock method in the full three-dimensional coordinate space using the Fermion operator expansion method. It provides us with a possible…
An energy-based model of the ferroelectric polarization process is presented in the current contribution. In an energy-based setting, dielectric displacement and strain (or displacement) are the primary independent unknowns. As an internal…