Related papers: Charge self-consistent many-body corrections using…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…
Building upon recent work, we present an improved effective-one-body (EOB) model for spin-aligned, coalescing, black hole binaries with generic orbital configurations, i.e. quasi-circular, eccentric or hyperbolic orbits. The model relies on…
We investigate the effect of charge self-consistency (CSC) in density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations compared to simpler "one-shot" calculations for materials where interaction effects lead to a…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
We propose a many-body method for band-structure calculations in strongly correlated electron systems and apply it to NiO. The method may be viewed as a translationally invariant version of the cluster method of Fujimori and Minami. Thereby…
A self-consistent projection operator method for single-particle excitations is developed. It describes the nonlocal correlations on the basis of a projection technique to the retarded Green function and the off-diagonal effective medium.…
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon,…
We present a closed description of the charge carrier injection process from a conductor into an insulator. Common injection models are based on single electron descriptions, being problematic especially once the amount of charge-carriers…
In this work we develop a complete variational many-body theory for a system of $N$ trapped bosons interacting via a general two-body potential. In this theory both the many-body basis functions {\em and} the respective expansion…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…
A relativistic version of the effective charge model for computation of observable characteristics of multi-electron atoms and ions is developed. A complete and orthogonal Dirac hydrogen basis set, depending on one parameter -- effective…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent…
We investigate performing classical and quantum metrology and parameter estimation by using interacting trapped bosons, which we theoretically treat by a self-consistent many-body approach of the multiconfigurational Hartree type. Focusing…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
The investigation of ergodicity or lack thereof in isolated quantum many-body systems has conventionally focused on the description of the reduced density matrices of local subsystems in the contexts of thermalization, integrability, and…