Related papers: Exact Exchange with Range-separated Algorithm for …
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
The high temperature many-body density matrix is fundamental to path integral computation. The pair approximation, where the interaction part is written as a product of pair density matrices, is commonly used and is accurate to order tau…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
We present exact Hartree-Fock-Bogoliubov calculations with the finite range density dependent Gogny force using a triaxial basis. For the first time, all contributions to the Pairing and Fock Fields arising from the Gogny and Coulomb…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
It is shown here that the Exact Exchange (EE) formalism provides a natural and rigorous approach for a Density Functional Theory (DFT) of the Integer Quantum Hall Effect (IQHE). Application of a novel EE method to a quasi two-dimensional…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex density functionals, which includes the reduced Hartree-Fock…
Accurate exchange-correlation (XC) potentials are essential for density functional theory, yet reliable approximations remain challenging for strongly correlated systems. In this work, we present a quantum algorithmic framework to determine…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
We use the Gaussian Phase-Space Representation to solve the real-time dynamic of interacting fermions in 1D, 2D, and 3D systems. The method is exact up to a spiking point, which represents a limit on the practical simulation time. The…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel scheme, which utilises general ideas of the…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
We compute the ground-state properties of finite systems of neutrons in an external harmonic trap, interacting via the Minnesota potential, using the "exact-exchange" form of orbital-dependent density functional theory. We compare our…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…