56 citations · 259 across the 34 of their papers we have counts for
4 papers · 1 filter
Supercell calculations in the reduced Hartree-Fock model for crystals with local defects
David Gontier, Salma Lahbabi
In this article, we study the speed of convergence of the supercell reduced Hartree-Fock~(rHF) model towards the whole space rHF model in the case where the crystal contains a loca…
A mathematical analysis of the GW0 method for computing electronic excited energies of molecules
Eric Cancès, David Gontier, Gabriel Stoltz
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many…
Convergence rates of supercell calculations in the reduced Hartree-Fock model
David Gontier, Salma Lahbabi
This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the pe…
Pure-state -representability in current-spin-density-functional theory
David Gontier
This paper is concerned with the pure-state -representability problem for systems under a magnetic field. Necessary and sufficient conditions are given for a spin-density $2 \ti…