Related papers: Koopmans-compliant functionals and potentials and …
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We examine spectral operator-theoretic properties of linear and nonlinear dynamical systems with globally stable attractors. Using the Kato Decomposition we develop a spectral expansion for general linear autonomous dynamical systems with…
Electronic excitations and optical spectra of $CdF_{2}$ are calculated up to ultraviolet employing state-of-the-art techniques based on density functional theory and many-body perturbation theory. The GW scheme proposed by Hedin has been…
A theoretical description of time correlation functions for electron properties in the presence of a positive ion of charge number Z is given. The simplest case of an electron gas distorted by a single ion is considered. A semi-classical…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4)…
The Koopman operator framework holds promise for spectral analysis of nonlinear dynamical systems based on linear operators. Eigenvalues and eigenfunctions of the Koopman operator, so-called Koopman eigenvalues and Koopman eigenfunctions,…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a superior validation…
We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for…
We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizs\"{a}cker (vW) functional in regions dominated by one orbital. This…
This paper is devoted to self-adjoint cyclically compact operators on Hilbert--Kaplansky module over a ring of bounded measurable functions. The spectral theorem for such a class of operators are given. We apply this result to partial…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
Electronic structure of layered van der Waals ferromagnet CrI$_{3}$ is studied with self consistent diagrammatic approaches beyond GW approximation. Considerable improvement in the calculated band gap as compared to the non-self-consistent…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…