Thermal Density Functional Theory in Context

2013/09/12 by Aurora Pribram−Jones, Aurora Pribram-Jones, Stefano Pittalis +2 · 51 citations
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Thermodynamics and Statistical Mechanics #Computer science #Context (archaeology) #Density functional theory #Functional theory #Key (lock) #Machine Learning in Materials Science #Orbital-free density functional theory #Physics #Quantum mechanics #Statistical mechanics #Statistical physics #Theoretical physics #Thermal #Thermodynamics #Time-dependent density functional theory #cond-mat.stat-mech #physics.chem-ph #quant-ph

paper · pdf · doi:10.1007/978-3-319-04912-0_2

published in Lecture notes in computational science and engineering, 25-60 (Springer Nature) · Submitted to Spring Verlag as chapter in "Computational Challenges in Warm Dense Matter", F. Graziani et al. eds

arxiv created 2013/09/12 · openalex publication_date 2014/01/01 · arxiv updated 2014/06/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by illustrating some of its key reformulations. The basics of DFT for thermal ensembles are explained in this context, as are tools useful for analysis and development of approximations. We close by discussing some key ideas relating thermal DFT and the ground state. This review emphasizes thermal DFT's strengths as a consistent and general framework.

Citations

• Modern Quantum Mechanics
• Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
• Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v -representability problem
• DFT in a nutshell
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Density-functional approximation for the correlation energy of the inhomogeneous electron gas
• Density functional theory and the band gap problem
• Density-functional thermochemistry. III. The role of exact exchange
• The calculation of atomic fields
• Self-Consistent Equations Including Exchange and Correlation Effects