Representations of Shavitt Graphs Within the Graphical Unitary Group Approach
Abstract
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 (a_{k}, b_{k}, c_{k}). 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 electronhole symmetries and the bondingantibonding wave function character.
 Authors:

 Argonne National Lab. (ANL), Lemont, IL (United States)
 Gonzaga Univ., Spokane, WA (United States)
 Publication Date:
 Research Org.:
 Argonne National Lab. (ANL), Argonne, IL (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
 OSTI Identifier:
 1606234
 Alternate Identifier(s):
 OSTI ID: 1570045
 Grant/Contract Number:
 AC0206CH11357
 Resource Type:
 Accepted Manuscript
 Journal Name:
 Journal of Computational Chemistry
 Additional Journal Information:
 Journal Volume: 41; Journal Issue: 2; Journal ID: ISSN 01928651
 Publisher:
 Wiley
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; GUGA; Shavitt graph; UGA; graphical unitary group approach; unitary group approach
Citation Formats
Shepard, Ron, Brozell, Scott R., and Gidofalvi, Gergely. Representations of Shavitt Graphs Within the Graphical Unitary Group Approach. United States: N. p., 2019.
Web. https://doi.org/10.1002/jcc.26080.
Shepard, Ron, Brozell, Scott R., & Gidofalvi, Gergely. Representations of Shavitt Graphs Within the Graphical Unitary Group Approach. United States. https://doi.org/10.1002/jcc.26080
Shepard, Ron, Brozell, Scott R., and Gidofalvi, Gergely. Thu .
"Representations of Shavitt Graphs Within the Graphical Unitary Group Approach". United States. https://doi.org/10.1002/jcc.26080. https://www.osti.gov/servlets/purl/1606234.
@article{osti_1606234,
title = {Representations of Shavitt Graphs Within the Graphical Unitary Group Approach},
author = {Shepard, Ron and Brozell, Scott R. and Gidofalvi, Gergely},
abstractNote = {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 electronhole symmetries and the bondingantibonding wave function character.},
doi = {10.1002/jcc.26080},
journal = {Journal of Computational Chemistry},
number = 2,
volume = 41,
place = {United States},
year = {2019},
month = {10}
}
Figures / Tables:
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