Gradient corrections to the exchange-correlation free energy

Abstract

We develop the first order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite temperature density functional calculations. Based on this we propose and implement a simple temperature dependent extension for functionals beyond the local density approximation. These finite temperature functionals show improvement over zero temperature functionals as compared to path integral Monte Carlo calculations for deuterium and perform without computational cost increase compared to zero temperature functionals and so should be used for finite temperature calculations.

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Path Integral Monte Carlo Simulation of the Warm-Dense Homogeneous Electron Gas
• All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas

Cited by in corpus (4)

• {\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
• Analytical representation of the Local Field Correction of the Uniform Electron Gas within the Effective Static Approximation
• Permutation Blocking Path Integral Monte Carlo approach to the Static Density Response of the Warm Dense Electron Gas
• Development of the temperature-dependent interatomic potential for molecular dynamics simulation of metal irradiated with an ultrashort pulse laser