Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations
| Autor: | Alfredo Sánchez de Merás, Linus Boman, Inmaculada García Cuesta, Henrik Koch |
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| Přispěvatelé: | Sánchez De Merás, Alfredo M. J., Koch, Henrik, Cuesta, Inmaculada García, Boman, Linus |
| Jazyk: | angličtina |
| Rok vydání: | 2010 |
| Předmět: |
Density matrix
Chemistry Nuclear Theory General Physics and Astronomy Electronic structure Set (abstract data type) Matrix (mathematics) Physics and Astronomy (all) Character (mathematics) Quantum mechanics Physics::Atomic and Molecular Clusters Molecular orbital Physics::Atomic Physics Physics::Chemical Physics Physical and Theoretical Chemistry Cholesky decomposition |
| Popis: | Decomposing the Hartree-Fock one-electron density matrix and a virtual pseudodensity matrix, we obtain an orthogonal set of normalized molecular orbitals with local character to be used in post-Hartree-Fock calculations. The applicability of the procedure is illustrated by calculating CCSD(T) energies and CCSD molecular properties in reduced active spaces. © 2010 American Institute of Physics. |
| Databáze: | OpenAIRE |
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