This Title All WIREs
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 25.113

Incremental treatments of the full configuration interaction problem

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

Abstract 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. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods
Internode strong scaling of frozen‐core MBE‐FCI calculations on H2O13
[ Normal View | Magnified View ]
Experimental and simulated results for the Cr2 dissociation curve43–45
[ Normal View | Magnified View ]
Correlation energies (ΔEn, upper panel) and dipole moments (μn, lower panel) for the ground and first two excited states (1+ symmetry) of MgO in the aug‐cc‐pVDZ basis set. Solid and dashed lines denote MBE‐FCI and i‐FCIQMC results, respectively.15, 42 (Reproduced with permission from Reference 15. Copyright 2020, AIP publishing)
[ Normal View | Magnified View ]
RHF, MBE‐FCI, and DMRG results for the dissociation curve of an H10 chain in a cc‐pVDZ basis set.13, 41 The dashed line indicates the FCI complete dissociation limit
[ Normal View | Magnified View ]
MBE‐FCI convergence for the frozen‐core C6H6/cc‐pVDZ problem with localized MOs and an (6e,6o) reference space.39 The dashed line indicates ΔE = −863 mEH. (Reproduced with permission from Reference 39. Copyright 2020, American Chemical Society)
[ Normal View | Magnified View ]

Browse by Topic

Electronic Structure Theory > Ab Initio Electronic Structure Methods

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts