6533b827fe1ef96bd128712e

RESEARCH PRODUCT

Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations

Alfredo Sánchez De MerásLinus BomanInmaculada García CuestaHenrik Koch

subject

Density matrixChemistryNuclear TheoryGeneral Physics and AstronomyElectronic structureSet (abstract data type)Matrix (mathematics)Physics and Astronomy (all)Character (mathematics)Quantum mechanicsPhysics::Atomic and Molecular ClustersMolecular orbitalPhysics::Atomic PhysicsPhysics::Chemical PhysicsPhysical and Theoretical ChemistryCholesky decomposition

description

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.

yearjournalcountryeditionlanguage
2010-06-03
10.1063/1.3431622https://hdl.handle.net/11384/69804