[WIRES COMPUT MOL SCI] 我室苏培峰教授和吴玮教授发表论文:Generalized Kohn‐Sham energy decomposition analysis and its applications

发布日期:2020年01月16日   浏览次数:

我室苏培峰教授和吴玮教授在 WIRES COMPUT MOL SCI 上发表论文:Generalized Kohn‐Sham energy decomposition analysis and its applications



Energy decomposition analysis (EDA) methods bridge the gap between electronic structure calculations and conceptual interpretations of molecular interactions. The recently developed generalized Kohn‐Sham EDA (GKS‐EDA) can be used to examine various molecular interactions with restricted, restricted open‐shell or unrestricted Kohn‐Sham orbitals. It supports different density functional theory functionals, including LDA, GGA, hybrid, double hybrid, range‐separated, and dispersion‐corrected density functionals. GKS‐EDA can be also efficiently applied for intermolecular interactions in solutions and intramolecular interactions when used in combination with an implicit solvation model and appropriate fragmentation method. GKS‐EDA helps us not only to understand but also to predict the structures and properties of various interacting systems within a unified approach.