Related papers: Exact Exchange with Range-separated Algorithm for …
We have examined the performance of the analytic Hartree-Fock-Slater (HFS) method for various alpha (Slater's exchange parameter) values and empiricaly determined the optimal alpha value by minimizing the mean absolute error (MAE) in…
We develop a parallel algorithm that calculates the exact partition function of a lattice polymer, by enumerating the number of conformations for each energy level. An efficient parallelization of the calculation is achieved by classifying…
We present a controlled method for computing the exchange coupling in strongly correlated one-dimensional electron systems. It is based on the asymptotically exact relation between the exchange constant and the pair-correlation function of…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
We assess a variant of linear-response range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range adiabatic exchange-correlation kernel in the local-density…
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…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
Four-center two-electron Coulomb integrals routinely appear in electronic structure algorithms. The resolution-of-the-identity (RI) is a popular technique to reduce the computational cost for the numerical evaluation of these integrals in…
Self-consistency based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the protein data bank. It is…
We study linear-response time-dependent density-functional theory (DFT) based on the single-determinant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Fock exchange kernel with a short-range DFT…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…
The local approach to computing electrostatic interactions proposed by Maggs and adapted by Pasichnyk for molecular dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore…
We derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…
We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the…
The formalism of the continuum random-phase approximation theory which treats, without ap- proximations, the continuum part of the single-particle spectrum, is extended to describe charge- exchange excitations. Our approach is…
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy of a semi-local density functional…
We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT), for…
A reciprocal space formulation of the Cluster Variation is used in order to extract effective pair interactions in alloys from experimental short-range order diffuse intensities. The method is applied to the analysis of the short range…