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Perspective: Björn Roos and direct configuration interaction
Author(s) -
Shavitt Isaiah
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22949
Subject(s) - multireference configuration interaction , unitary state , hamiltonian (control theory) , eigenvalues and eigenvectors , configuration interaction , chemistry , hamiltonian matrix , perspective (graphical) , full configuration interaction , transformative learning , quantum chemical , quantum , computational chemistry , theoretical physics , quantum mechanics , computer science , physics , excited state , mathematics , mathematical optimization , symmetric matrix , molecule , psychology , pedagogy , artificial intelligence , political science , law
The introduction, impact, and development of the direct configuration interaction (CI) approach are reviewed. The removal of the limitation on the size of CI calculation by eliminating the need to store the Hamiltonian matrix and the streamlining of the calculation of the eigenvector updates in each iteration are seen to be the key transformative contributions of this approach. The initial introduction, limited to closed‐shell single‐reference CISD (CI with single and double excitations) calculations, underwent successive generalizations, culminating in procedures based on the graphical unitary group approach, allowing applications to multireference CISD calculations for any electronic state. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111:3263–3266, 2010