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.

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• Theoretical foundations of quantum hydrodynamics for plasmas
• The importance of finite-temperature exchange-correlation for warm dense matter calculations
• Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions
• Electronic Density Response of Warm Dense Matter
• Effective Static Approximation: A Fast and Reliable Tool for Warm Dense Matter Theory
• First principles simulations of dense hydrogen
• Review of the First Charged-Particle Transport Coefficient Comparison Workshop
• Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
• \emph{Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas
• Influence of finite temperature Exchange-Correlation effects in Hydrogen
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• Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes
• Finite-size effects in the reconstruction of dynamic properties from ab initio path integral Monte-Carlo simulations
• Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation
• Ionic and electronic transport properties in dense plasmas by orbital-free density functional theory
• Wide Ranging Equation of State with Tartarus: a Hybrid Green's Function/Orbital based Average Atom Code
• Ion Potential in Non-ideal Dense Quantum Plasmas
• Momentum distribution function and short-range correlations of the warm dense electron gas -- ab initio quantum Monte Carlo results
• Free Energy of the Uniform Electron Gas: Testing Analytical Models against First Principle Results
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: application to silicon dioxide
• First-principles derivation and properties of density-functional average-atom models
• Development of the temperature-dependent interatomic potential for molecular dynamics simulation of metal irradiated with an ultrashort pulse laser
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• Machine learning the electronic structure of matter across temperatures
• Thermal stitching: Extending the reach of quantum fermion solvers
• Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
• Momentum distribution of the Uniform Electron Gas at finite temperature: Effects of spin-polarization