Mixed Stochastic-Deterministic Density Functional Theoretic Decomposition of Kubo-Greenwood Conductivities in the Projector Augmented Wave Formalism

2025/10/03 by Sharma, Vidushi, Collins, Lee A., White, Alexander J.
#Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #High Energy Astrophysical Phenomena (astro-ph.HE) #Materials Science (cond-mat.mtrl-sci) #Plasma Physics (physics.plasm-ph)

paper · doi:10.48550/arxiv.2510.03388

Abstract

Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo-Greenwood in the mDFT picture and real-time Time-Dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo-Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

Citations

• Ionization and temperature measurements in warm dense copper using x-ray absorption spectroscopy
• Dynamical structure factors of Warm Dense Matter from Time-Dependent Orbital-Free and Mixed-Stochastic-Deterministic Density Functional Theory
• Electrical conductivity of warm dense hydrogen from ohm’s law and time-dependent density functional theory
• Current challenges in the physics of white dwarf stars
• Electron dynamics in extended systems within real-time time-dependent density functional theory
• Understanding dense hydrogen at planetary conditions
• Projector augmented-wave method

Related

• Stochastic density functional theory combined with Langevin dynamics for warm dense matter
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• Extension of Second-Principles Density Functional Theory into the time domain
• Strongly-Coupled Coulomb Systems using finite-T Density Functional Theory: A review of studies on Strongly-Coupled Coulomb Systems since the rise of DFT and SCCS-1977
• Warming Up Density Functional Theory