Kinetic correlation functionals from the entropic regularisation of the strictly-correlated electrons problem

2019/11/13 by Augusto Gerolin, Gerolin, Augusto, Juri Grossi +4 · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Electron and X-Ray Spectroscopy Techniques #FOS: Physical sciences #High-pressure geophysics and materials #Machine Learning in Materials Science #Quantum Physics (quant-ph) #physics.chem-ph #quant-ph

paper · pdf · doi:10.48550/arxiv.1911.05818

openalex publication_date 2019/11/13 · arxiv created 2019/12/12 · arxiv updated 2019/12/13 · openalex created_date 2022/07/26 · openalex updated_date 2026/07/28

Abstract

We investigate whether the entropic regularisation of the strictly-correlated-electrons problem can be used to build approximations for the kinetic correlation energy functional at large coupling strengths and, more generally, to gain new insight in the problem of describing and understanding strong correlation within Density Functional Theory.

Citations

• Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Cited by

• Estimating 2-Sinkhorn Divergence between Gaussian Processes from Finite-Dimensional Marginals

Related

• Density Functionals based on the mathematical structure of the strong-interaction limit of DFT
• Identity for the DFT correlation functional
• Fermionic statistics in the strongly correlated limit of Density Functional Theory
• A new Green's function formalism for kinetic energy density functional for atomic and molecular system: Emergence of N-dependence using model potentials
• Reduced density matrix functional theory at finite temperature. III.\n Application to the electron gas: Correlation effects