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Issue 43, 2011
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Post-modern valence bond theory for strongly correlated electron spins

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Abstract

We give a pedagogical overview of our recently introduced electronic-structure method, Coupled Cluster Valence Bond (CCVB). We show that CCVB can be viewed as an approximation to the accurate, yet very expensive, Spin Coupled Valence Bond model (SCVB). Both of these models are intended for use on strongly correlated molecular systems, especially when the strong correlations are due to electron spin coupling. Using familiar ideas from electronic-structure theory, we provide definitions for these strong-correlation concepts. We show that CCVB and SCVB generally produce similar results, with more substantial discrepancies occurring for systems displaying electronic resonance. We conclude that CCVB is a useful, inexpensive alternative to SCVB.

Graphical abstract: Post-modern valence bond theory for strongly correlated electron spins

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Article information


Submitted
07 Jun 2011
Accepted
12 Jul 2011
First published
17 Aug 2011

Phys. Chem. Chem. Phys., 2011,13, 19285-19297
Article type
Perspective

Post-modern valence bond theory for strongly correlated electron spins

D. W. Small and M. Head-Gordon, Phys. Chem. Chem. Phys., 2011, 13, 19285
DOI: 10.1039/C1CP21832H

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