Related papers: First-principles calculation of electronic excitat…
We propose to use ultra-high intensity laser pulses with wavefront rotation (WFR) to produce short, ultra-intense surface plasma waves (SPW) on grating targets for electron acceleration. Combining a smart grating design with optimal WFR…
Due to critical environmental and technological issues, there is a pressing need to switch from current refrigeration methods based on compression of gases to novel solid-state cooling technologies. Solid-state cooling is based on the…
We present a new pseudospectral approach for incorporating many-body, nonlocal exact exchange interactions to understand the formation of electron gases in core-shell nanowires. Our approach is efficiently implemented in the open-source…
Exotic electronic states are realized in novel quantum materials. This field is revolutionized by the topological classification of materials. Such compounds necessarily host unique states on their boundaries. Scanning tunneling microscopy…
The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…
Pump-probe spectroscopy is a powerful tool to study ultrafast exciton dynamics, revealing the underlying complex interactions on the electronic scale. Despite significant advances in experimental techniques, developing a comprehensive and…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We present first-principles calculations for quasiparticle excitations in sodium and lithium including the effects of charge and spin fluctuations. We employ the Overhauser-Kukkonen form for the electron self energy arising from spin…
We investigate the bulk band structures and the surface states of Bi2Se3 and Bi2Te3 topological insulators using first-principles many-body perturbation theory based on the GW approximation. The quasiparticle self-energy corrections…
The study of an optical beam interacting with material structures is a fundamental of nanophotonics. Computational electromagnetic solvers facilitate the rapid calculation of the scattering from material structures with arbitrary geometry…
Numerical results for the energy spectra of $N$ electrons on a spherical surface are used as input data to determine the quasiparticle energies and the pairwise ``Fermi liquid'' interactions of composite Fermion (CF) excitations in…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
A three-dimensional, space-frequency model for simulation of interaction in free-electron lasers (FELs) is presented. The model utilizes an expansion of the total electromagnetic field (radiation and space-charge waves) in terms of…
Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are…
We present an approach to studying optical band gaps in real solids in which quantum Monte Carlo methods allow for the application of a rigorous variational principle to both ground and excited state wave functions. In tests that include…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…