Related papers: ROHF Theory Made Simple
This work is aimed at the multiconfigurational Hartree-Fock calculations of the Er ionization energy. Authors have used the ATSP MCHF version in which there are new codes for calculation of spin-angular parts written on the basis of the…
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…
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…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
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…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
The familiar unrestricted Hartree-Fock variational principle is generalized to include quasi-free states. As we show, these are in one-to-one correspondence with the one-particle density matrices and these, in turn provide a convenient…
The self-consistent field method utilized for solving the Hartree-Fock (HF) problem and the closely related Kohn-Sham problem, is typically thought of as one of the cheapest methods available to quantum chemists. This intuition has been…
The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…
We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely non-local…
One of the few exact results for the description of the time-evolution of an inhomogeneous, interacting many-particle system is given by the Harmonic Potential Theorem (HPT). The relevance of this theorem is that it sets a tight constraint…
\textbf{Background:} The initial observation of a negative-parity state in proximity to the ground state in the 1950s marked the advent of extensive research into octupole deformed nuclei. Since then, the physics of octupole deformed nuclei…
While the no-core shell model is a state-of-the-art microscopic approach to low-energy nuclear structure, its intense computational requirements lead us to consider time-honored approximations such as the Hartree-Fock (HF) approximation and…
With the equations of state provided by the newly developed density dependent relativistic Hartree-Fock (DDRHF) theory for hadronic matter, the properties of the static and $\beta$-equilibrium neutron stars without hyperons are studied for…
The cluster-based Mean Field method (cMF) and it's second order perturbative correction[1], was introduced by Jim\'enez-Hoyos and Scuseria to reduce the cost of modeling strongly correlated systems by dividing an active space up into small…
We report results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree Fock states to eigenstates of the total spin and the angular momentum for harmonic quantum dots with $N\leq 12$…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…
The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [Phys. Rev. A 89, 010502(R) (2014)]. This formulation of the problem transfers the…