Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

• Published in: Chemical Physics
• Main Authors: Neese, F., Wennmohs, F., Hansen, A., Becker, U.
• Format: Article in Journal/Newspaper
• Language: English
• Published: 2009
• Subjects: Hartree; Orca
• Online Access: http://hdl.handle.net/21.11116/0000-0008-3344-2

In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations. For the Coulomb part the previously introduced Split-RI-J variant (F. Neese, J. Comput. Chem. 24 (2...