Related papers: Accelerating Hartree--Fock exchange calculation us…
In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule $H_3^+$ through computational algebra. We approximate the Hartree-Fock total energy by a polynomial composed of LCAO coefficients…
This paper is concerned with the well-posedness analysis of the Hartree-Fock system modeling the time evolution of a quantum system comprised of fermions. We consider quantum states with finite mass and finite kinetic energy, and the…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
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…
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…
We show that the standard textbook description of (restricted) Hartree--Fock theory for (Fermi) Hubbard-like models is in need of an update, and we present such an update allowing us to correct basic and established results in the condensed…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Following a recent work [Gal, Phys. Rev. A 64, 062503 (2001)], a simple derivation of the density-functional correction of the Hartree-Fock equations, the Hartree-Fock-Kohn-Sham equations, is presented, completing an integrated view of…
A systematic and quantitative validation of the K and L shell X-ray transition probability calculations according to different theoretical methods has been performed against experimental data. This study is relevant to the optimization of…
Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…
We perform accurate calculations of the dependence of transition frequencies in two valence electron atoms and ions on a variation of the fine structure constant, alpha. The relativistic Hartree-Fock method is used with many-body…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
The Hartree-Fock exchange operator is an integral operator arising in the Hartree-Fock method and replaced by a multiplicative operator (a local potential) in Kohn-Sham density functional theory. This article presents a detailed analysis of…
Multinucleon transfer processes in heavy-ion reactions at energies slightly above the Coulomb barrier are investigated in a fully microscopic framework of the time-dependent Hartree-Fock (TDHF) theory. Transfer probabilities are calculated…
Octupole vibrations are studied in some doubly magic nuclei using the time-dependent Hartree-Fock (TDHF) theory with a Skyrme energy density functional. Through the use of the linear response theory, the energies and transition amplitudes…
This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals~(ERIs) calculation is perfectly…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
Time-dependent Hartree--Fock (TDHF) method has been applied to various low-energy nuclear reactions, such as fusion, fission, and multinucleon transfer reactions. In this Mini Review, we summarize recent attempts to bridge a microscopic…
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…
Hamiltonian formulations of lattice field theories provide access to real-time dynamics, but their simulation is difficult to implement efficiently. Trotter-Suzuki decompositions are at the center of time evolution computation, either on…