Orbital-free extension to Kohn-Sham density functional theory equation of state calculations: application to silicon dioxide

Abstract

The liquid regime equation of state of silicon dioxide SiO${}_2$ is calculated via quantum molecular dynamics in the density range 5 to 15 g/cc and with temperatures from 0.5 to 100 eV, including the $\alpha$-quartz and stishovite phase Hugoniot curves. Below 8 eV calculations are based on Kohn-Sham density functional theory (DFT), above 8 eV a new orbital-free DFT formulation, presented here, based on matching Kohn-Sham DFT calculations is employed. Recent experimental shock data is found to be in very good agreement with the current results. Finally both experimental and simulation data are used in constructing a new liquid regime equation of state table for SiO${}_2$.

References in corpus (5)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Canonical sampling through velocity-rescaling
• Local Spin-density Approximation Exchange-correlation Free-energy Functional
• Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes
• Gradient corrections to the exchange-correlation free energy

Cited by in corpus (6)

• Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
• Benchmarking Exchange-Correlation Functionals in the Spin-Polarized Inhomogeneous Electron Gas under Warm Dense Conditions
• Requirements for very high temperature Kohn-Sham density functional simulations and how to bypass them
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• Nonlocal free-energy density functional for warm dense matter
• Density-Functional-Theory Perspective on the Non-Linear Response of Correlated Electrons Across Temperature Regimes