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pro vyhledávání: '"Uhlířová, Tereza"'
We present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy coupled-cluster (CC) calculations at costs almost comparable to t
Externí odkaz:
http://arxiv.org/abs/2407.00663
Publikováno v:
In Journal of the European Ceramic Society January 2025 45(1)
Autor:
Uhlířová, Tereza, Pabst, Willi
Publikováno v:
In Journal of the European Ceramic Society April 2024 44(4):2338-2345
Publikováno v:
In Ceramics International 15 February 2024 50(4):6309-6323
Autor:
Uhlířová, Tereza
The non-linear Hartree-Fock (HF) equations are usually solved via the iterative self-consistent field method. However, there is no a priori guarantee of convergence, especially in systems with strong electron correlation where symmetry breaking occur
Externí odkaz:
http://www.nusl.cz/ntk/nusl-388541
Publikováno v:
In Journal of the European Ceramic Society September 2023 43(11):4885-4895
Publikováno v:
In Journal of the European Ceramic Society June 2022 42(6):2946-2956
Publikováno v:
In Journal of the European Ceramic Society April 2022 42(4):1396-1406