Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Zoltán Rolik"'
Autor:
Klara Tarcsay Petrov, Mihály Kállay, László Gyevi-Nagy, Lóránt Szegedy, Bence Hégely, Ádám Ganyecz, Bence Ladóczki, József Csóka, P. Bernát Szabó, Dávid Mester, Péter Nagy, József Csontos, Gyula Samu, Máté Farkas, Zoltán Rolik, Pál D. Mezei, István Ladjánszki
Publikováno v:
The Journal of Chemical Physics. 152:074107
MRCC is a package of ab initio and density functional quantum chemistry programs for accurate electronic structure calculations. The suite has efficient implementations of both low- and high-level correlation methods, such as second-order Møller-Ple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2af9d12e6f159c683c23c97654d7adc9
https://doi.org/10.1063/1.5142048
https://doi.org/10.1063/1.5142048
Autor:
Zoltán Rolik, Mihály Kállay
Publikováno v:
The Journal of Chemical Physics. 148:124108
A new approach is presented for the efficient implementation of coupled-cluster (CC) methods including higher excitations based on a molecular orbital space partitioned into active and inactive orbitals. In the new framework, the string representatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a5bd1abcf1d29d03459e344cb941f50
https://doi.org/10.1063/1.5004971
https://doi.org/10.1063/1.5004971
Autor:
Zoltán Rolik, Ágnes Szabados
Publikováno v:
International Journal of Quantum Chemistry. 109:2554-2563
Multipartitioning multireference many-body perturbation theory (Zaitevskii and Malrieu, Chem. Phys. Lett. 1995, 233, 597) is investigated with regard to symmetry and size-extensivity. We show that the spin-adapted formulation suffers from spatial sym
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d1e0c5981f115ecb32f2399b10391ac2
https://doi.org/10.1002/qua.22059
https://doi.org/10.1002/qua.22059
Publikováno v:
Chemical Physics Letters. 450:400-403
The Hartree–Fock density matrix is used to generate occupied and virtual molecular orbitals localized on a selected (active) region within a molecule. The orbitals are well suited for high level description of electron correlation in the active sit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::82c27694747098dd0a43ac58fb7d208b
https://doi.org/10.1016/j.cplett.2007.11.016
https://doi.org/10.1016/j.cplett.2007.11.016
Autor:
Zoltán Rolik, Mihály Kállay
Publikováno v:
Péter R. Surján ISBN: 9783662498248
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d53ec02762f6602a1626b58d5bfb92f2
https://doi.org/10.1007/978-3-662-49825-5_29
https://doi.org/10.1007/978-3-662-49825-5_29
Autor:
Zoltán Rolik, Mihály Kállay
Publikováno v:
Theoretical Chemistry Accounts. 134
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 Kallay in J Chem Phys 141:134112, 2014 ). The quasipa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38575ea5644c64f00b0fd7005ed9bf45
https://doi.org/10.1007/s00214-015-1746-z
https://doi.org/10.1007/s00214-015-1746-z
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 768:17-23
Following an idea by Jankowski et al. (Theor. Chim. Acta 80, (1991), 223), we investigate the effect of minimizing the sum of squared moments of the Hamiltonian with respect to the coupled-cluster singles and doubles (CCSD) amplitudes. If considering
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::baa9cd130e6ac440a8be88effb619b8d
https://doi.org/10.1016/j.theochem.2006.05.014
https://doi.org/10.1016/j.theochem.2006.05.014
Publikováno v:
Annalen der Physik. 516:223-231
A simple and effective formulation of multi-configuration perturbation theory is reviewed emphasizing the various possibilities for partitioning the Hamiltonian. We study different principles how traditional partitionings (like that of Moller and Ple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fb7004b034aab522807855660fe9429e
https://doi.org/10.1002/andp.20045160406
https://doi.org/10.1002/andp.20045160406
Publikováno v:
The Journal of Chemical Physics. 119:1922-1928
A simple variant of perturbation theory is used to correct reference states of a general multiconfigurational character. The full solution of an active space is not required, and no iterative procedure is applied to construct the resolvent operator.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d0e86755c4104a695aed3cf7a0bae6b
https://doi.org/10.1063/1.1584424
https://doi.org/10.1063/1.1584424
Publikováno v:
Journal of Magnetism and Magnetic Materials. 253:77-85
The room-temperature magnetoresistance (MR) and magnetization characteristics were investigated for electrodeposited Ni–Co–Cu(3 nm)/Cu(dCu) multilayers with dCu=1 and 2 nm as a function of the ratio of Co to Ni in the magnetic layer. The maximum
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::80cfb702f9ac560a1361e7024fd1d182
https://doi.org/10.1016/s0304-8853(02)00435-3
https://doi.org/10.1016/s0304-8853(02)00435-3