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arXiv · 2504.03779

Local-density correlation functional from the force-balance equation

Nicolas Tancogne-Dejean·Markus Penz·Michael Ruggenthaler·Angel Rubio
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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.

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Nicolas Tancogne-Dejean, Markus Penz, Michael Ruggenthaler, Angel Rubio. 2025-04-03. Local-density correlation functional from the force-balance equation. https://doi.org/10.1021/acs.jpca.4c07235

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