Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

Journal Article · Thu Apr 28 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4948308· OSTI ID:22660863

Schriber, Jeffrey B.; Evangelista, Francesco A. ^[1]

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1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)

We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self-consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N{sub 2} with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.

• OSTI ID: 22660863
• Journal Information: Journal of Chemical Physics, Vol. 144, Issue 16; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
CONFIGURATION INTERACTION
DENSITY MATRIX
ELECTRON CORRELATION
ITERATIVE METHODS
POTENTIAL ENERGY