Related papers: Gradient corrections to the exchange-correlation f…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
We calculate the correlation energy of a two-dimensional homogeneous electron gas using several available approximations for the exchange-correlation kernel $f_{\rm xc}(q,\omega)$ entering the linear dielectric response of the system. As in…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
The exchange-correlation hole density of the infinitely stretched (dissociated) hydrogen molecule can be cast into a closed analytical form by using its exact wave function. This permits to obtain an explicit exchange-correlation energy…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
In this paper we analyze how radiation effects influence the correlation functions, the excess energy, and in turn the electron correlation energy of the quantized electron gas at temperature $T=0$. To that aim we resort to a statistical…
In this paper I discuss how to consistently incorporate higher-order corrections to the bubble-nucleation rate at finite temperature. Doing so I examine the merits of different approaches, with the goal of reducing uncertainties for…
We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) in the high-temperature regime, $8\leq\theta=k_\textnormal{B}T/E_\textnormal{F}\leq128$. This allows us to study the…
The ground state energy of the two--dimensional uniform electron gas has been calculated with fixed--node diffusion Monte Carlo, including backflow correlations, for a wide range of electron densities as a function of spin polarization. We…
A few approximate schemes to solve the Hedin equations self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
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…
Motivated by precision computations of neutrino decoupling at MeV temperatures, we show how QED corrections to the thermal neutrino interaction rate can be related to the electron-positron spectral function as well as an effective…
We study the finite temperature electroweak phase transition with lattice perturbation theory and Monte Carlo techniques. Dimensional reduction is used to approximate the full four-dimensional SU(2) + a fundamental doublet Higgs theory by…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
We use an optimized hopping parameter expansion (linear \delta expansion) for the free energy to study the phase transitions at finite temperature and finite charge density in a global U(1) scalar Higgs sector in the continuum and on the…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
We have computed finite temperature corrections to the electron-hadron scattering cross sections. These are based upon the renormalized electron mass and the modified density of states due to the presence of a background thermal bath. It is…
The quantum dynamics of nonrelativistic single particle systems involving noncommutative coordinates, usually referred to as noncommutative quantum mechanics, has lately been the object of several investigations. In this note we pursue…