Related papers: Order-N implementation of exact exchange in extend…
Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here,…
The achievable data rates of current fiber-optic wavelength-division-multiplexing (WDM) systems are limited by nonlinear interactions between different subchannels. Recently, it was thus proposed to replace the conventional Fourier…
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…
We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two electron pairs are exchanged between interacting monomers.…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
The Fock exchange operator plays a central role in modern quantum chemistry. The large computational cost associated with the Fock exchange operator hinders Hartree-Fock calculations and Kohn-Sham density functional theory calculations with…
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…
We study a low-energy effective field theory (EFT) describing the NN system in which all exchanged particles are integrated out. We show that fitting the residue of the 3S1 amplitude at the deuteron pole, rather than the 3S1 effective…
We present a fast and accurate algorithm for the evaluation of nonlocal (long-range) Coulomb and dipole-dipole interactions in free space. The governing potential is simply the convolution of an interaction kernel $U(\bx)$ and a density…
We present a general scheme for treating the integrable singular terms within exact exchange (EXX) Kohn-Sham or Hartree-Fock (HF) methods for periodic solids. We show that the singularity corrections for treating these divergencies depend…
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…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
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…
The derivative discontinuity in the exact exchange-correlation potential of ensemble Density Functional Theory (DFT) is investigated at the specific integer number that corresponds to the maximum number of bound electrons, $J_{max}$. A…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
We describe in detail the method used in our previous work arXiv:1611.10344 to study the Wilson-Fisher critical points nearby generalized free CFTs, exploiting the analytic structure of conformal blocks as functions of the conformal…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
In the framework of density-functional theory, several popular density functionals for exchange and correlation have been constructed to satisfy a local form of the Lieb-Oxford bound. In its original global expression, the bound represents…