Related papers: A Finite-field Approach for $GW$ Calculations Beyo…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
We explore the combination of the extended dynamical mean field theory (EDMFT) with the GW approximation (GWA); the former sums the local contributions to the self-energies to infinite order in closed form and the latter handles the…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
The GW approximation is widely used for reliable and accurate modeling of single-particle excitations. It also serves as a starting point for many theoretical methods, such as its use in the Bethe-Salpeter equation (BSE) and dynamical…
In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices and justify the convergence of the finite dimensional…
A general procedure is established to calculate the quantum phase diagrams for finite matter-field Hamiltonian models. The minimum energy surface associated to the different symmetries of the model is calculated as a function of the…
Spherical Whittle--Mat\'ern Gaussian random fields are considered as solutions to fractional elliptic stochastic partial differential equations on the sphere. Approximation is done with surface finite elements. While the non-fractional part…
The $GW$ approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional $GW$ algorithms increases as $O(N^4)$ with the system size $N$, hindering…
We present and benchmark a self-energy approach for quasiparticle energy calculations that goes beyond Hedin's $GW$ approximation by adding the full second-order self-energy (FSOS-$W$) contribution. The FSOS-$W$ diagram involves two…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
This paper deals with the theoretical foundation of effective two-body forces for the Generator Coordinate Method (GCM) and the projected mean-field method. The first aim of this paper is to reduce into various local-densities the in-medium…
We present a method to calculate the electronic charge density of periodic solids in the GW approximation, using the space-time method. We investigate for the examples of silicon and germanium to what extent the GW approximation is…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
We develop a theoretical method going beyond the contact-interaction approximation frequently used in mean-field theories of many-fermion systems, based on the low-energy T-matrix of the pair potential to rigorously define the effective…
In this paper, we present finite element approximations of a class of Generalized random fields defined over a bounded domain of R d or a smooth d-dimensional Riemannian manifold (d $\ge$ 1). An explicit expression for the covariance matrix…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…