Zobrazeno 1 - 6
of 6
pro vyhledávání: '"József Csóka"'
Publikováno v:
Journal of Chemical Theory and Computation
A linear-scaling local second-order Møller-Plesset (MP2) method is presented for high-spin open-shell molecules based on restricted open-shell (RO) reference functions. The open-shell local MP2 (LMP2) approach inherits the iteration- and redundancy-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47e637de7b403e72333b6950bb6eccf7
http://europepmc.org/articles/PMC8154337
http://europepmc.org/articles/PMC8154337
Autor:
József Csóka, Mihaly Kallay
Publikováno v:
The Journal of Chemical Physics. 158:024110
We present analytic gradients for local density fitting Hartree–Fock (HF) and hybrid Kohn–Sham (KS) density functional methods. Due to the non-variational nature of the local fitting algorithm, the method of Lagrange multipliers is used to avoid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9f769a01fa4de081ed2530973424080a
https://doi.org/10.1063/5.0131683
https://doi.org/10.1063/5.0131683
Autor:
Mihály Kállay, József Csóka
Publikováno v:
The Journal of chemical physics. 154(16)
Several approaches are presented to improve the efficiency of Hartree–Fock and Kohn–Sham self-consistent field (SCF) calculations relying on a simple first-order energy correction reminiscent of the scheme used in dual-basis SCF methods. The basi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bc91ed18c6f177787bdf704f02121937
https://pubmed.ncbi.nlm.nih.gov/33940810
https://pubmed.ncbi.nlm.nih.gov/33940810
Publikováno v:
Journal of Mathematical Analysis and Applications. 468:64-86
The solution of a parabolic problem is expected to reproduce the basic qualitative properties of the original phenomenon, such as nonnegativity/nonpositivity preservation, maximum/minimum principles and maximum norm contractivity, without which the m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::adaa498b4bcd1a0e680f26b755a2a73e
https://doi.org/10.1016/j.jmaa.2018.07.015
https://doi.org/10.1016/j.jmaa.2018.07.015
Autor:
Mihály Kállay, József Csóka
Publikováno v:
Molecular Physics. 118:e1769213
The multipole approximation is utilised for reducing the computational expenses of the exchange contribution in density fitting Hartree–Fock (DF-HF) calculations. Strategies for approximating the r...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2f19c216b1f7bfd9baae3dc4dbcd65d8
https://doi.org/10.1080/00268976.2020.1769213
https://doi.org/10.1080/00268976.2020.1769213
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