Tóth, Zsuzsanna and Nagy, Péter R. and Jeszenszki, Péter and Szabados, Ágnes (2015) Novel orthogonalization and biorthogonalization algorithms - Towards multistate multiconfiguration perturbation theory. THEORETICAL CHEMISTRY ACCOUNTS, 134. p. 100. ISSN 1432-881X
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Abstract
Orthogonalization with the prerequisite of keeping several vectors fixed is examined. Explicit formulae are derived both for orthogonal and biorthogonal vector sets. Calculation of the inverse or square root of the entire overlap matrix is eliminated, allowing computational time reduction. In this special situation it is found sufficient to evaluate functions of matrices of the dimension matching the number of fixed vectors. The (bi)orthogonal sets find direct application in extending multiconfigurational perturbation theory to deal with multiple reference vectors.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia |
| Depositing User: | dr. Ágnes Szabados |
| Date Deposited: | 04 Oct 2016 14:04 |
| Last Modified: | 04 Apr 2023 11:47 |
| URI: | http://real.mtak.hu/id/eprint/41201 |
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