6533b7d1fe1ef96bd125d6cb
RESEARCH PRODUCT
Incremental Treatments of the Full Configuration Interaction Problem
Janus J. EriksenJürgen Gausssubject
Chemical Physics (physics.chem-ph)Theoretical computer science010304 chemical physicsComputer scienceFOS: Physical sciencesContext (language use)010402 general chemistry01 natural sciencesBiochemistryFull configuration interaction0104 chemical sciencesComputer Science ApplicationsComputational MathematicsPhysics - Chemical Physics0103 physical sciencesMaterials ChemistryPhysical and Theoretical Chemistrydescription
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-exact electronic structure theory. Besides providing a succinct summary of the history of MBE-FCI to date within a generalized and unified theoretical setting, its finer algorithmic details are discussed alongside our optimized computational implementation of the theory. A selected few of the most recent applications of MBE-FCI are revisited, before we close by outlining its future research directions as well as its place among modern near-exact wave function-based methods.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-12-14 |