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The Hessian biased singular value decomposition method for optimization and analysis of force fields

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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Abstract

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).


Item Type:Article
ORCID:
AuthorORCID
Dasgupta, Siddharth0000-0002-9161-7457
Goddard, William A., III0000-0003-0097-5716
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.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
NSFACS-9217368
NSFCHE-941393
Allied SignalUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Asahi GlassUNSPECIFIED
BP ChemicalUNSPECIFIED
Chevron Petroleum Technology Co.UNSPECIFIED
BF GoodrichUNSPECIFIED
XeroxUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Subject Keywords:CALCULATION METHODS; COMPUTERIZED SIMULATION; JACOBIAN FUNCTION; MOLECULAR STRUCTURE; OPTIMIZATION; POLARIZABILITY; VIBRATIONAL STATES; AB INITIO CALCULATIONS; ELASTIC CONSTANTS; MOLECULAR DYNAMICS CALCULATIONS
Record Number:CaltechAUTHORS:DASjcp96
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:DASjcp96
Alternative URL:http://dx.doi.org/10.1063/1.471112
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:3365
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:01 Jun 2006
Last Modified:19 Nov 2016 00:44

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