Local-density correlation functional from the force-balance equation
Abstract
The force-balance equation of time-dependent density-functional theory presents a promising route towards obtaining approximate functionals, however, so far, no practical correlation functionals have been derived this way. In this work, starting from a correlated wavefunction proposed originally by Colle and Salvetti [Theoret. Chim. Acta 37, 329 (1975)], we derive an analytical correlation-energy functional for the ground state based on the force-balance equation. The new functional is compared to the local-density correlation of the homogeneous electron gas and we find an increased performance for atomic systems, while it performs slightly worse on solids. From this point onward, the new force-based correlation functional can be systematically improved.
Cite
@article{arxiv.2504.03779,
title = {Local-density correlation functional from the force-balance equation},
author = {Nicolas Tancogne-Dejean and Markus Penz and Michael Ruggenthaler and Angel Rubio},
journal= {arXiv preprint arXiv:2504.03779},
year = {2025}
}