Related papers: Numerically Stable Resonating Hartree-Fock
We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference…
The magnetic Hartree Fock ground state stability for a two-dimensional interacting electron system with Rashba-type coupling is studied by implementing the standard many body Green's function formalism. The externally applied electrical…
In quantum chemistry, obtaining a system's mean-field solution and incorporating electron correlation in a post Hartree-Fock (HF) manner comprise one of the standard protocols for ground-state calculations. In principle, this scheme can…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
In this article, we set up a functional setting for mean-field electronic structure models of Hartree-Fock or Kohn-Sham types for disordered crystals. The electrons are quantum particles and the nuclei are classical point-like articles…
An approach for relating the nucleon excited states extracted from lattice QCD and the nucleon resonances of experimental data has been developed using the Hamiltonian effective field theory (HEFT) method. By formulating HEFT in the finite…
This paper aims at introducing a methodology to compute stable coupled state-space models for dynamic substructuring applications by introducing two novel approaches targeted to accomplish this task: a) a procedure to impose Newtons's…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
Time-dependent Hartree-Fock (TDHF) is one of the fundamental post-Hartree-Fock (HF) methods to describe excited states. In its Tamm-Dancoff form, equivalent to Configuration Interaction Singles, it is still widely used and particularly…
The energy stable flux reconstruction (ESFR) method provides an efficient and flexible framework to devise high-order linearly stable numerical schemes which can achieve high levels of accuracy on unstructured grids. While superconvergent…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
The application of the stabilization method [A.~U.\ Hazi and H.~S.\ Taylor, Phys.~Rev.~A {\bf 1}, 1109 (1970)]) to extract accurate energy and lifetimes of resonance states is challenging: The process requires labor-intensive numerical…
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis;…
The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and…
Sinusoidal excitation is particularly popular for testing structures in the nonlinear regime. Due to the nonlinear behavior and the inevitable feedback of the structure on the exciter, higher harmonics in the applied excitation are…
Ground state energies and decay widths of particle unstable nuclei are calculated within the Hartree-Fock approximation by performing a complex scaling of the many-body Hamiltonian. Through this transformation, the wave functions of the…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and…
Considering the emblematic Hartree-Fock (HF) energy expression with single Slater determinant and the ortho-normal molecular orbits (MO) in it, expressed as a linear combination (LC) of atomic orbits (LCAO) basis set functions, the HF…