Dasgupta, Siddharth and Yamasaki, Terumasa and Goddard, William A., III (1996) The Hessian biased singular value decomposition method for optimization and analysis of force fields. Journal of Chemical Physics, 104 (8). pp. 2898-2920. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:DASjcp96
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We present methodology (HBFF/SVD) for optimizing the form and parameters of force fields (FF) for molecular dynamics simulations through utilizing information about properties such as the geometry, Hessian, polarizability, stress (crystals), and elastic constants (crystals). This method is based on singular value decomposition (SVD) of the Jacobian describing the partial derivatives in various properties with respect to FF parameters. HBFF/SVD is effective for optimizing the parameters for accurate FFs of organic, inorganic, and transition metal compounds. In addition it provides information on the validity of the functional form of the FF for describing the properties of interest. This method is illustrated by application to organic molecules (CH2O, C2H4, C4H6, C6H8, C6H6, and naphthalene) and inorganic molecules (Cl2CrO2 and Cl2MoO2).
|Additional Information:||©1996 American Institute of Physics. (Received 1 July 1993; accepted 14 November 1995) We thank Asahi Chemical for allowing one of the coauthors (T.E.Y.) to have an extended stay at the MSC. This work was supported by DOE-BCTR. The facilities of the MSC are supported by grants from NSF-GCAG (ACS-92-17368), NSF-Chemistry (94-13930), Allied-Signal, Asahi Chemical, Asahi Glass, BP Chemical, Chevron Petroleum Technology, BF Goodrich, Xerox, and Beckman Institute.|
|Subject Keywords:||CALCULATION METHODS; COMPUTERIZED SIMULATION; JACOBIAN FUNCTION; MOLECULAR STRUCTURE; OPTIMIZATION; POLARIZABILITY; VIBRATIONAL STATES; AB INITIO CALCULATIONS; ELASTIC CONSTANTS; MOLECULAR DYNAMICS CALCULATIONS|
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|Deposited On:||01 Jun 2006|
|Last Modified:||26 Dec 2012 08:54|
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