A second-order multi-reference quasiparticle-based perturbation theory
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| 008 | 210128e20151201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1746-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1746-z | ||
| 245 | 0 | 2 | |a A second-order multi-reference quasiparticle-based perturbation theory |h [Elektronische Daten] |c [Zoltán Rolik, Mihály Kállay] |
| 520 | 3 | |a The purpose of this paper is to introduce a second-order perturbation theory derived from the mathematical framework of the quasiparticle-based multi-reference coupled-cluster approach (Rolik and Kállay in J Chem Phys 141:134112, 2014). The quasiparticles are introduced via a unitary transformation which allows us to represent a complete active space reference function and other elements of an orthonormal multi-reference basis in a determinant-like form. The quasiparticle creation and annihilation operators satisfy the fermion anti-commutation relations. As the consequence of the many-particle nature of the applied unitary transformation these quasiparticles are also many-particle objects, and the Hamilton operator in the quasiparticle basis contains higher than two-body terms. The definition of the new theory strictly follows the form of the single-reference many-body perturbation theory and retains several of its beneficial properties like the extensivity. The efficient implementation of the method is briefly discussed, and test results are also presented. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Multi-reference |2 nationallicence | |
| 690 | 7 | |a Perturbation theory |2 nationallicence | |
| 690 | 7 | |a Quasiparticles |2 nationallicence | |
| 700 | 1 | |a Rolik |D Zoltán |u MTA-BME "Lendület” Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H1521, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Kállay |D Mihály |u MTA-BME "Lendület” Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H1521, Budapest, Hungary |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-8 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1746-z |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 | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1746-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rolik |D Zoltán |u MTA-BME "Lendület” Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H1521, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kállay |D Mihály |u MTA-BME "Lendület” Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, H1521, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-8 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | ||