English

Convex relaxation approaches for strictly correlated density functional theory

Optimization and Control 2018-08-15 v1 Chemical Physics Computational Physics

Abstract

In this paper, we introduce methods from convex optimization to solve the multimarginal transport type problems arise in the context of density functional theory. Convex relaxations are used to provide outer approximation to the set of NN-representable 2-marginals and 3-marginals, which in turn provide lower bounds to the energy. We further propose rounding schemes to obtain upper bound to the energy. Numerical experiments demonstrate a gap of the order of 10310^{-3} to 10210^{-2} between the upper and lower bounds. The Kantorovich potential of the multi-marginal transport problem is also approximated with a similar accuracy.

Keywords

Cite

@article{arxiv.1808.04496,
  title  = {Convex relaxation approaches for strictly correlated density functional theory},
  author = {Yuehaw Khoo and Lexing Ying},
  journal= {arXiv preprint arXiv:1808.04496},
  year   = {2018}
}

Comments

22 pages, 6 figures

R2 v1 2026-06-23T03:32:53.438Z