相关论文: On-Top Density in the Nonlinear Metallic Screening…

We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…

Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…

We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…

Paramagnetic Meissner Effect (PME) was observed in Co/Nb/Co trilayers and multilayers. Measurements of the response to perpendicular external field near the superconducting transition temperature were carried out for various Nb thicknesses.…

The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer…

A strict bidimensional (strict-2D) exact-exchange (EE) formalism within the framework of density-functional theory (DFT) has been developed and applied to the case of an electron gas subjected to a strong perpendicular magnetic field, that…

We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…

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…

We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the…

The non-radiative electron-relaxation dynamics in C$_{60}$ molecule is studied after selective initial photoexcitations. The methodology includes nonadibabtic molecular simulation combined with time-dependent density functional theory (DFT)…

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…

The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…

The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model…

We present a quantum Monte Carlo based density functional to describe droplet formation and supersolidity in dipolar systems. The usual Lee-Huang-Yang term, accounting for quantum correlations in the conventional extended Gross-Pitaievskii…

We investigate the electron-boson spectral density function, $I^2\chi(\omega,T)$, of CuO$_2$ plane in underdoped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi-2212) and underdoped YBa$_2$Cu$_3$O$_{6.50}$ (Y-123) using the Eliashberg formalism. We…

Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…

We report an analytical representation of the correlation energy ec(rs, zeta) for a uniform electron gas (UEG), where rs is the Seitz radius or density parameter and zeta is the relative spin polarization. The new functional, called W20, is…

We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r_{s} = (3/4\pi n)^{1/3} a_{B}^{-1} < 40 and \Theta =…

New results are reported from a measurement of $\pi^0$ electroproduction near threshold using the $p(e,e^{\prime} p)\pi^0$ reaction. The experiment was designed to determine precisely the energy dependence of $s-$ and $p-$wave…

Knowledge of the properties of the exchange-correlation functional in the form $\frac 1\lambda v_{xc}([\rho _\lambda ],\frac{{\bf r}}\lambda )$, where $\rho _\lambda ({\bf r})=$ $\lambda ^3\rho (\lambda {\bf r}),$ is important when…