<scp>XEDA</scp>, a fast and multipurpose energy decomposition analysis program
Zhen Tang, Yanlin Song, Shu Zhang, Wei Wang, Yuan Xu, Di Wu, Wei Wu, Peifeng Su
Abstract
A fast and multipurpose energy decomposition analysis (EDA) program, called XEDA, is introduced for quantitative analysis of intermolecular interactions. This program contains a series of variational EDA methods, including LMO-EDA, GKS-EDA and their extensions, to analyze non-covalent interactions and strong chemical bonds in various environments. XEDA is highly efficient with a similar computational scaling of single point energy calculations. Its efficiency and universality are validated by a series of test examples including van der Waals interactions, hydrogen bonds, radical-radical interactions and strong covalent bonds.
Topics & Concepts
Covalent bondvan der Waals forceDecompositionHydrogen bondScalingIntermolecular forceChemistryComputational chemistryUniversality (dynamical systems)Computer scienceMoleculeMathematicsPhysicsOrganic chemistryQuantum mechanicsGeometryAdvanced Chemical Physics StudiesCrystallography and molecular interactionsMachine Learning in Materials Science