Related papers: First-Principles Momentum-Dependent Local Ansatz W…
We study the momentum- and temperature dependencies of magnetic susceptibilities and magnetic exchange in paramagnetic fcc iron by a combination of density functional theory and supercell dynamical mean-field theory (DFT+DMFT). We find that…
Finite-temperature Kohn--Sham density-functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecular dynamics models scale unfavourably with temperature and…
The semiclassical Lifshitz-Kosevich-type description is given for the angular dependence of quantum oscillations with combination frequencies in a multiband quasi-two-dimensional Fermi liquid with a constant number of electrons. The…
It is demonstrated that the Landau diamagnetism of the free electron gas and a monovalent metal can be considered as a Fermi surface effect. Only relatively small number of electron states close to the Fermi surface are diamagnetically…
We study the broadening of initially localized wave packets in a quasi one-dimensional diamond ladder with interacting, spinless fermions. The lattice possesses a flat band causing localization. We place special focus on the transition away…
In this paper we continued our research of the uniform electron gas, using the single--momentum path integral Monte Carlo method, and studied the momentum distribution functions and the pair correlation functions in the warm dense matter…
We develop a cluster dynamical mean field theory of the periodic Anderson model in three dimensions, taking a cluster of two sites as a basic reference frame. The mean field theory displays the basic features of the Doniach phase diagram: a…
We calculate the single-particle excitation spectrum and the Landau Fermi liquid parameters for the archetypal model of solids, the three-dimensional uniform electron gas, with the numerically exact variational diagrammatic Monte Carlo…
In this Letter we report the LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results for magnetic properties of parent superconductor LaFeAsO in paramagnetic phase. Calculated uniform magnetic…
Variational wave function ansatze are an invaluable tool to study the properties of strongly correlated systems. We propose such a wave function, based on the theory of auxiliary fields and combining aspects of auxiliary-field quantum Monte…
Following the Dirac-Frenkel time-dependent variational principle, dynamics of a one-dimensional Holstein polaron is probed by employing the Davydov D2 Ansatz with two sets of variational parameters, one for each constituting particle in the…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…
The generic problem of extracting information on intrinsic particle properties from the whole class of interacting magnetic fine particle systems is a long standing and difficult inverse problem. As an example, the Switching Field…
Tight binding electrons on a honeycomb lattice are described by an effective Dirac theory at low energies. Lowering symmetry by an alternate ionic potential ($\Delta$) generates a single-particle gap in the spectrum. We employ the dynamical…
Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved…
We develop a systematic theory of microwave-induced oscillations in magnetoresistivity of a 2D electron gas in the vicinity of fractional harmonics of the cyclotron resonance, observed in recent experiments. We show that in the limit of…
Nuclear magnetic resonance (NMR) measurements of an iron (Fe)-based superconductor LaFeAsO_{1-x}F_x (x = 0.08 and 0.14) were performed at ambient pressure and under pressure. The relaxation rate 1/T_1 for the overdoped samples (x = 0.14)…
We discuss the first theory for the depinning of low dimensional, incommensurate, charge density waves (CDWs) in the strong electron-phonon (e-p) regime. Arguing that most real CDWs systems invariably develop a gigantic dielectric constant…
We study the kinetics of protein folding via statistical energy landscape theory. We concentrate on the local-connectivity case, where the configurational changes can only occur among neighboring states, with the folding progress described…