Implementation and testing of a frozen density matrix-divide and conquer algorithm

Journal Article · Thu Mar 25 04:00:00 EST 1999 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

DOI:https://doi.org/10.1021/jp984312o· OSTI ID:347491

Ermolaeva, M D; Vaart, A van der; Merz, Jr, K M ^[1]

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1. Pennsylvania State Univ., University Park, PA (United States). Dept. of Chemistry

The authors have implemented and tested a frozen density matrix (FDM) approximation to the basic divide and conquer (DC) semiempirical algorithm. Molecular dynamics and Monte Carlo simulations were performed to estimate the advantages of the method. Results were compared to those obtained from the original DC method and the combined quantum mechanical/molecular mechanical (WM/MM) method. The authors found that the FDM approximation speeds DC calculations up significantly, while only introducing small errors. They also found that the FDM DC scheme performs better than the standard QM/MM approach in terms of defining the electronic and structural properties of the systems studied herein.

• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-96ER62270
• OSTI ID: 347491
• Journal Information: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 12 Vol. 103; ISSN 1089-5639; ISSN JPCAFH
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
99 GENERAL AND MISCELLANEOUS
ALGORITHMS
ELECTRONIC STRUCTURE
MOLECULAR DYNAMICS METHOD
MOLECULAR ORBITAL METHOD
MONTE CARLO METHOD
ORGANIC COMPOUNDS
QUANTUM MECHANICS
VALIDATION