Related papers: Dynamic exchange-correlation effects in the strong…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost interaction correction (GIC) scheme in the…
We present an analytical expression for the local field factor G(q) of the homogeneous electron gas which reproduces recently published Quantum Monte--Carlo data by S. Moroni, D.M. Ceperley, and G. Senatore [Phys. Rev. Lett. 75, 689…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
Fermi liquid theory has been a foundation in understanding the electronic properties of materials. For weakly interacting two-dimensional (2D) electron or hole systems, electron-electron interactions are known to introduce quantum…
Recently there have been experimental indications that solid 4He might be a supersolid. We discuss the relation of supersolid behavior to ring exchange. The tunnelling frequencies for ring exchanges in quantum solids are calculated using…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
We study Friedel oscillations and screening effects of the impurity potential in the Hubbard model. Electronic correlations are accounted for by solving the real-space dynamical mean-field theory equations using the continuous time quantum…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
The influence of relativistic contributions to elastic electron deuteron scattering is studied systematically at low and intermediate momentum transfers ($Q^2\leq 30$ fm$^{-2}$). In a $(p/M)$-expansion, all leading order relativistic…
Motivated by experimental data at large momentum transfer we update the analysis of the two-photon exchange effect in the electron-nucleon scattering using the effective field theory formalism. Our approach is suitable for describing the…
Applying a continuous-time quantum Monte-Carlo algorithm we calculate the exact coherent band dispersion and the density of states of a two dimensional lattice polaron in the region of parameters where any approximation might fail. We find…
We study electron-electron interaction effects in the thermodynamic properties of quantum-dot systems. We obtain the direct and exchange contributions to the specific heat C_v in the self-consistent Hartree-Fock approximation at finite…
We report the results of Monte Carlo simulation of electron dynamics in stationary and space- and time-dependent electric fields in compensated GaN samples. We have determined the frequency and wavevector dependencies of the dynamic…
The effect of local Coulomb interactions on the electronic properties of FeSe is explored within dynamical mean field theory combined with finite-temperature exact diagonalization. The low-energy scattering rate is shown to exhibit…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
We have generalized the dynamical mean-field theory to study the doping dependence of the crossover from antiferromagnetic to short-range order modelled by an incommensurate spin density wave in the Hubbard model. The local selfenergy which…
The metal-insulator transition within the s-d exchange model is studied by the Dynamical Mean Field Theory and Dual Fermion approaches. The latter takes into account nonlocal correlation effects which are shown to be essential. In…