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Title: Representations of Shavitt Graphs Within the Graphical Unitary Group Approach

Journal Article · · Journal of Computational Chemistry
DOI:https://doi.org/10.1002/jcc.26080· OSTI ID:1606234
ORCiD logo [1];  [1];  [2]
  1. Argonne National Lab. (ANL), Lemont, IL (United States)
  2. Gonzaga Univ., Spokane, WA (United States)
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The Shavitt graph is a visual representation of a distinct row table (DRT) within the graphical unitary group approach. The DRT is a compact representation of the entire configuration state function expansion space within a molecular electronic structure calculation. Each node of the graph is associated with an integer triple (ak, bk, ck). These integers may be mapped to other quantum numbers, including the number of orbitals, number of electrons, and spin quantum number, and used to display Shavitt graphs in various ways that emphasize different aspects of the expansion space or that reveal different aspects of computed wave functions. In conclusion, the features of several graph density plots are discussed, including electron-hole symmetries and the bonding-antibonding wave function character.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1606234
Alternate ID(s):
OSTI ID: 1570045
Journal Information:
Journal of Computational Chemistry, Vol. 41, Issue 2; ISSN 0192-8651
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

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Figures / Tables (12)

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
GUGA
Shavitt graph
UGA
graphical unitary group approach
unitary group approach