Nicolas Tancogne-Dejean, Markus Penz, Michael Ruggenthaler, Angel Rubio
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引用次数: 0
Abstract
The force-balance equation of time-dependent density-functional theory presents a promising route toward obtaining approximate functionals; however, so far, no practical correlation functionals have been derived this way. In this work, starting from a correlated wave function 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.
期刊介绍：
The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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