Local-density correlation functional from the force-balance equation

• URL: http://arxiv.org/abs/2504.03779v1
• Date: Thu, 03 Apr 2025 13:54:32 GMT
• Title: Local-density correlation functional from the force-balance equation
• Authors: Nicolas Tancogne-Dejean, Markus Penz, Michael Ruggenthaler, Angel Rubio,
• Abstract summary: We derive an analytical correlation-energy functional for the ground state based on the force-balance equation.<n>The new functional is compared to the local-density correlation of the homogeneous electron gas and we find an increased performance for atomic systems.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• 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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