Innovations in finite-temperature density functionals

Valentin V. Karasiev, Travis Sjostrom, Debajit Chakraborty, James W. Dufty, Keith Runge, Frank E. Harris, S. B. Trickey

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Reliable, tractable computational characterization of warm dense matter is a challenging task because of the wide range of important aggregation states and effective interactions involved. Contemporary best practice is to do ab initio molecular dynamics on the ion constituents with the forces from the electronic population provided by density functional calculations. Issues with that approach include the lack of reliable approximate density functionals and the computational bottleneck intrinsic to Kohn-Sham calculations. Our research is aimed at both problems, via the so-called orbital-free approach to density functional theory. After a sketch of the relevant properties of warm dense matter to motivate our research, we give a survey of our results for constraint-based non-interacting free energy functionals and exchange-correlation free-energy functionals. That survey includes comparisons with novel finite-temperature Hartree-Fock calculations and also presents progress on both pertinent exact results and matters of computational technique.

Original languageEnglish (US)
Pages (from-to)61-85
Number of pages25
JournalLecture Notes in Computational Science and Engineering
Volume96
DOIs
StatePublished - Jan 1 2014
Externally publishedYes

ASJC Scopus subject areas

  • Modeling and Simulation
  • Engineering(all)
  • Discrete Mathematics and Combinatorics
  • Control and Optimization
  • Computational Mathematics

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    Karasiev, V. V., Sjostrom, T., Chakraborty, D., Dufty, J. W., Runge, K., Harris, F. E., & Trickey, S. B. (2014). Innovations in finite-temperature density functionals. Lecture Notes in Computational Science and Engineering, 96, 61-85. https://doi.org/10.1007/978-3-319-04912-0__3