Related papers: Dynamic exchange-correlation effects in the strong…
We present first principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a…
We investigate the strong correlation effect in the spinless electron-hole two-band Hubbard model using the dynamical mean-field theory. At half filling, both the renormalization factor $Z$ and the number of conduction electrons (valence…
The dynamical, long-wavelength longitudinal and transverse exchange-correlation potentials for a homogeneous electron gas are evaluated in a microscopic model based on an approximate decoupling of the equation of motion for the…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
We study the quantum dynamics of a strongly correlated electron pair in a one-dimensional lattice, focusing on the occurrence of local dissociation/pairing mechanisms induced by a site energy defect. To this end, we simulate the time…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…
We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two electron pairs are exchanged between interacting monomers.…
A dynamical generalisation of the nonlocal coherent-potential approximation is derived based upon the functional integral approach to the interacting electron problem. The free energy is proven to be variational with respect to the…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
Analytic mathematical models for the static spin ($G_-$) and density ($G_+$) local field factors for the uniform electron gas (UEG) as functions of wavevector and density are presented. These models closely fit recent quantum Monte Carlo…
We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple…
We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal…
Path integral Monte Carlo (PIMC) simulations with very simple models were used in order to unveil the physics behind the isotope effects in H-bonded ferroelectrics. First, we studied geometrical effects in the H-bonds caused by deuteration…
We investigate quantitatively the effects of strong electron-electron coupling onto the dynamics of lattice electrons. To that purpose the self-consistent version of the bubble-chain approximation at zero temperature and half filling of the…
The dynamic density response function, form-factor, and spectral function of a Luttinger liquid with Coulomb electron-electron interaction are studied with the emphasis on the short-range electron correlations. The Coulomb interaction…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…