Related papers: First-principles calculation of electronic excitat…
Open-shell systems such as magnetic molecules or defects with a triplet ground state are challenging to describe in electronic structure methods, but are of great interest for quantum information applications. We demonstrate a spin-flip…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Collective excitations of N = 1 supersymmetric electromagnetic plasma are studied. Since the Keldysh-Schwinger approach is used, not only equilibrium but also non-equilibrium plasma, which is assumed to be ultrarelativistic, is under…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from…
We theoretically study the many-body effects of electron electron interaction on the single particle spectral function of doped bilayer graphene. Using random phase approximation, we calculate the real and imaginary part of the self-energy…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
The subject of the present paper is the theoretical description of collective electronic excitations, i.e. spin waves, in the Hubbard-model. Starting with the widely used Random-Phase-Approximation, which combines Hartree-Fock theory with…
We present a comparative full-potential study of generalized Kohn-Sham schemes (gKS) with explicit focus on their suitability as starting point for the solution of the quasiparticle equation. We compare $G_0W_0$ quasiparticle band…
{\tt yambo} is an {\it ab initio} code for calculating quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent density functional theory. Quasiparticle…
We present an ab initio many-body theory of optical activity in solids within the GW-BSE framework. Dielectric spatial dispersion is formulated in two complementary forms: exciton envelope modulation and sum-over-exciton-states expansion.…
Exploiting high-energy electron beams colliding into high-intensity laser pulses brings an opportunity to reach high values of the dimensionless rest-frame acceleration $\chi$ and thereby invoke processes described by strong-field quantum…
We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph) interactions. Computation of the e-ph matrix elements with…
The spectral function A(q,omega) of silicon has been measured along a number of symmetry directions using high-energy high-resolution electron momentum spectroscopy. It is compared with first-principles calculations based on the interacting…
In this paper, we report the implementation of first-principles calculations of topological invariants Z2 within the full-potential linearized augmented plane-wave (FP-LAPW) formalism. In systems with both time-reversal and spatial…
A model of localized electron wave packets (WPs) with variable position and width (floating and breathing) that are spin-coupled as per the valence-bond theory is presented. It produces accurate potential energy curves of LiH in the ground…
Using test particle simulations we study particle acceleration at highly perpendicular ($\theta_{Bn}\geq 75^\circ$) shocks under conditions of modeling magnetic turbulence. We adopt a backward-in-time method to solve the Newton-Lorentz…
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving…