Related papers: Gradient corrections to the exchange-correlation f…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
We address the calculation of dynamical correlation functions for many fermion systems at zero temperature, using the auxiliary-field quantum Monte Carlo method. The two-dimensional Hubbard hamiltonian is used as a model system. Although…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…
Recently we have computed the third order corrections to the ground state energy of the arbitrarily polarized diluted gas of spin 1/2 fermions interacting through a spin-independent repulsive two-body potential. Here we extend this result…
In this work we have studied a new functional for the correlation energy obtained from the exact-exchange (EXX) approximation within time-dependent density functional theory (TDDFT). Correlation energies have been calculated for a number of…
The study of warm dense matter, widely existing in nature and laboratories, is challenging due to the interplay of quantum and classical fluctuations. We develop a variational diagrammatic Monte Carlo method and determine the…
We study first-order electroweak phase transitions nonperturbatively, assuming any particles beyond the Standard Model are sufficiently heavy to be integrated out at the phase transition. Utilising high temperature dimensional reduction, we…
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…
The gradient expansion of the kinetic energy functional, when applied for atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the…
The effective electron-electron interaction in the electron gas depends on both the density and spin local field factors. Variational Diagrammatic Quantum Monte Carlo calculations of the spin local field factor are reported and used to…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
Finite temperature corrections to the effective potential and the energy-momentum tensor of a scalar field are computed in a perturbed Minkoswki space-time. We consider the explicit mode decomposition of the field in the perturbed geometry…
We calculate the hydrogen Hugoniot using ab initio path integral Monte Carlo. We introduce an efficient finite-temperature fixed-node approximation for handling fermions, which includes an optimized mixture of free particle states and…
We calculate the zero magnetic field resistivity, taking into account the degeneracy of the 2D electron (hole) gas and the thermal correction due to the combined Peltier and Seebeck effects. The resistivity is found to be universal function…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
There is presently a great interest in studying static and dynamic properties of highly charged ions that can be produced in large particle accelerators, like that at GSI in Darmstadt. To perform corresponding theoretical calculations with…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
We compute higher order contributions to the free energy of noncommutative quantum electrodynamics at a nonzero temperature $T$. Our calculation includes up to three-loop contributions (fourth order in the coupling constant $e$). In the…
Effects of finite-temperature quasiparticle self-energy corrections to x-ray absorption spectra are investigated within the finite-temperature quasiparticle local density GW approximation up to temperatures $T$ of order the Fermi…