Fragment Molecular Orbital Method with Density Functional Theory and DIIS Convergence Acceleration

Journal Article · Mon Dec 15 00:00:00 EST 2003 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2003.10.087· OSTI ID:15006096

Sugiki, S ^[1]; Kurita, Noriyuki ^[2]; Sengoku, Yasuo ^[1]; Sekino, Hideo ^[2]

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1. Tokyo Institute of Technology
2. Toyohashi University of Technology

Fragment molecular orbital (FMO) method, which has been proposed and tested to investigate electronic properties of large molecular systems for Hartree-Fock theory, is combined with density functional theory (DFT) to include the electron correlation effect. The convergence acceleration technique with direct inversion iterative subspace method is implemented for efficiently obtaining self-consistent field electron charge in the FMO framework. We numerically confirm the validity of this FMO-DFT method using some model systems.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US); Environmental Molecular Sciences Lab. (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 15006096
• Journal Information: Chemical Physics Letters, Vol. 382, Issue 5-6; Other Information: PBD: 15 Dec 2003
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ACCELERATION
CONVERGENCE
ELECTRON CORRELATION
DENSITY FUNCTIONAL METHOD
MOLECULAR ORBITAL METHOD
SELF-CONSISTENT FIELD
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
MOLECULES
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY
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