<i>Ab initio</i> valence bond theory: A brief history, recent developments, and near future
Zhenhua Chen, Wei Wu
Abstract
This Perspective presents a survey of several issues in ab initio valence bond (VB) theory with a primary focus on recent advances made by the Xiamen VB group, including a brief review of the earlier history of the ab initio VB methods, in-depth discussion of algorithms for nonorthogonal orbital optimization in the VB self-consistent field method and VB methods incorporating dynamic electron correlation, along with a concise overview of VB methods for complex systems and VB models for chemical bonding and reactivity, and an outlook of opportunities and challenges for the near future of the VB theory.
Topics & Concepts
Ab initioValence bond theoryPerspective (graphical)Electronic correlationValence (chemistry)Valence electronComputational chemistryTheoretical physicsComputer sciencePhysicsChemistryElectronMolecular orbitalMoleculeQuantum mechanicsArtificial intelligenceAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceFree Radicals and Antioxidants