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Representations of Shavitt Graphs Within the Graphical Unitary Group Approach
Author(s) -
Shepard Ron,
Brozell Scott R.,
Gidofalvi Gergely
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26080
Subject(s) - wave function , unitary group , combinatorics , unitary state , group (periodic table) , graph , antibonding molecular orbital , homogeneous space , mathematics , discrete mathematics , atomic orbital , electron , physics , quantum mechanics , geometry , political science , law
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. The features of several graph density plots are discussed, including electron–hole symmetries and the bonding–antibonding wave function character. © 2019 Wiley Periodicals, Inc.