Related papers: Bayesian approach to electron correlation in densi…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
We investigate the effect of tuning the phonon energy on the correlation effects in models of electron-phonon interactions using DMFT. In the regime where itinerant electrons, instantaneous electron-phonon driven correlations and static…
Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transport properties of an Fe/MgO/Fe magnetic tunnel junction…
The Schr\"odinger theory of electrons in an external electromagnetic field can be described from the perspective of the individual electron via the `Quantal Newtonian' laws (or differential virial theorems). These laws are in terms of…
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT).…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…
Early-time electron-positron correlation in vacuum pair-production in an external field is investigated. The entangled electron and positron wave functions are obtained analytically in the configuration and momentum spaces. It is shown…
We derive analytical expressions for the correlation functions of the electronic conductance fluctuations of an open quantum dot under several conditions. Both the variation of energy and that of an external parameter such as an applied…
The quantum many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
The theory of Raman scattering by the electron--phonon coupled system in metals and heavily doped semiconductors is developed taking into account the Coulomb screening and the electron--phonon deformation interaction. The Boltzmann equation…
We investigate the potential of a quantum Boltzmann equation without momentum conservation for description of strongly correlated electron systems out of equilibrium. In a spirit similar to dynamical mean field theory (DMFT), the momentum…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
We study the temporal response of the electric current in an electrolyte under a sudden switch on or switch off of an external electric field of arbitrary magnitude. We use Stochastic Density Functional Theory including hydrodynamic…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
We present a theory of single-electron tunneling transport through a ferromagnetic nanoparticle in which particle-hole excitations are coupled to spin collective modes. The model employed to describe the interaction between quasiparticles…