A localized basis that allows fast and accurate second order Moller-Plesset calculations

Journal Article · Wed Oct 27 00:00:00 EDT 2004 · Journal of Chemical Physics

OSTI ID:840745

Subotnik, Joseph E; Head-Gordon, Martin

We present a method for computing a basis of localized orthonormal orbitals (both occupied and virtual), in whose representation the Fock matrix is extremely diagonal-dominant. The existence of these orbitals is shown empirically to be sufficient for achieving highly accurate MP@ energies, calculated according to Kapuy's method. This method (which we abbreviate KMP2), which involves a different partitioning of the n-electron Hamiltonian, scales at most quadratically with potential for linearity in the number of electrons. As such, we believe the KMP2 algorithm presented here could be the basis of a viable approach to local correlation calculations.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Director. Office of Science. Office of Basic Energy Sciences, Department of Energy Computational Nanosciences Program; Fannie and John Hertz Foundation (US)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 840745
• Report Number(s): LBNL-56651; R&D Project: 403401; TRN: US200512%%142
• Journal Information: Journal of Chemical Physics, Vol. 122, Issue 3; Other Information: Submitted to the Journal of Chemical Physics: Volume 122, No.3; Journal Publication Date: 15 Jan. 2005; PBD: 27 Oct 2004
• Country of Publication: United States
• Language: English

Related Subjects

99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ALGORITHMS
ELECTRONS
HARTREE-FOCK METHOD
ORBITS
MOLLER-PLESSET ORTHONORMAL ORBITALS