Related papers: Optimized norm-conserving Hartree-Fock pseudopoten…
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,…
In this article, we revisit the question of the validity of Hartree-Fock and random-phase approximations. We show that there is a connection between the two and while the RPA as it is known in much of the physics literature is of limited…
We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the…
We establish some local and global well-posedness for Hartree-Fock equations of $N$ particles (HFP) with Cauchy data in Lebesgue spaces $L^p \cap L^2 $ for $1\leq p \leq \infty$. Similar results are proven for fractional HFP in…
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…
A new version of a Hartree-Fock program is presented that includes extensions for partially filled f-subshells. The program allows the calculation of term dependent Hartree-Fock orbitals and energies in LS coupling for configurations with…
We develop a time-dependent Hartree-Fock approximation that is appropriate for Bose-condensed systems. Defining a {\it depletion Green's function} allows the construction of condensate and depletion particle densities from eigenstates of 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 study existence and stability of standing waves for coupled nonlinear Hartree type equations \[ -i\frac{\partial}{\partial t}\psi_j=\Delta \psi_j+\sum_{k=1}^m \left(W\star |\psi_k|^p \right)|\psi_j|^{p-2}\psi_j, \] where…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
We prove analytic-type estimates in weighted Sobolev spaces on the eigenfunctions of a class of elliptic and nonlinear eigenvalue problems with singular potentials, which includes the Hartree-Fock equations. Going beyond classical results…
We consider a refinement of the usual Hartree-Fock method applied to the 2D Hubbard model, in Nambu spinor formulation. The new element is the addition of a "condensate inducing" term proportional to a variational parameter h to the…
A relativistic microscopic optical model potential for nucleon-nucleus scattering is developed based on the \emph{ab initio} relativistic Brueckner-Hartree-Fock (RBHF) theory with the improved local density approximation, which is…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
Solution of the Dyson equation for the small-gap systems can be plagued by large non-converging iterations. In addition to the convergence issues, due to a high non-linearity, the Dyson equation may have multiple solutions. We apply the…
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…
A fully self-consistent renormalized random-phase approximation is constructed based on the self-consistent Hartree-Fock mean field plus exact pairing solutions (EP). This approach exactly conserves the particle number and restores the…
We consider the Hartree-Fock equation in 1D, for a small and localised initial data and a finite measure potential. We show that there is no long range scattering due to a nonlinear cancellation between the direct term and the exchange term…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
We consider here variational solutions in the Hartree-Fock approximation upon breaking time reversal and axial symmetries. When decomposed on axial harmonic oscillator functions, the corresponding single particle triaxial eigenstates as…