Nicolas Tancogne-Dejean, Markus Penz, Michael Ruggenthaler, Angel Rubio
{"title":"Local-Density Correlation Functional from the Force-Balance Equation.","authors":"Nicolas Tancogne-Dejean, Markus Penz, Michael Ruggenthaler, Angel Rubio","doi":"10.1021/acs.jpca.4c07235","DOIUrl":null,"url":null,"abstract":"<p><p>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.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"3132-3140"},"PeriodicalIF":2.7000,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c07235","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/3/19 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
