Novel orthogonalization and biorthogonalization algorithms
Towards multistate multiconfiguration perturbation theory
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1703-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1703-x | ||
| 245 | 0 | 0 | |a Novel orthogonalization and biorthogonalization algorithms |h [Elektronische Daten] |b Towards multistate multiconfiguration perturbation theory |c [Zsuzsanna Tóth, Péter Nagy, Péter Jeszenszki, Ágnes Szabados] |
| 520 | 3 | |a 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 the 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Overlap |2 nationallicence | |
| 690 | 7 | |a Orthogonalization |2 nationallicence | |
| 690 | 7 | |a Biorthogonal sets |2 nationallicence | |
| 690 | 7 | |a Multiconfiguration perturbation theory |2 nationallicence | |
| 690 | 7 | |a Multistate theory |2 nationallicence | |
| 700 | 1 | |a Tóth |D Zsuzsanna |u Laboratory of Theoretical Chemistry, Eötvös University, POB 32, 1518, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Nagy |D Péter |u MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, POB 91, 1521, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Jeszenszki |D Péter |u Laboratory of Theoretical Chemistry, Eötvös University, POB 32, 1518, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Szabados |D Ágnes |u Laboratory of Theoretical Chemistry, Eötvös University, POB 32, 1518, Budapest, Hungary |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/8(2015-08-01), 1-6 |x 1432-881X |q 134:8<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1703-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
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| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1703-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tóth |D Zsuzsanna |u Laboratory of Theoretical Chemistry, Eötvös University, POB 32, 1518, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Nagy |D Péter |u MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, POB 91, 1521, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jeszenszki |D Péter |u Laboratory of Theoretical Chemistry, Eötvös University, POB 32, 1518, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Szabados |D Ágnes |u Laboratory of Theoretical Chemistry, Eötvös University, POB 32, 1518, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/8(2015-08-01), 1-6 |x 1432-881X |q 134:8<1 |1 2015 |2 134 |o 214 | ||