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An improved SCPF scheme for polarization energy calculations

โœ Scribed by Grzegorz Mazur

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
85 KB
Volume
29
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Abstract

Convergence of the Selfโ€Consistent Polarization Field (SCPF) method of polarization energy calculations for organic molecular materials is analysed. Use of the Conjugate Gradients method for solving the SCPF equations is proposed. Efficiency of both the original and the newly proposed approach is compared for selected model systems. Brief discussion of the factors influencing the performance of Krylovโ€spaceโ€based methods for polarization energy calculations is presented. ยฉ 2007 Wiley Periodicals, Inc. J Comput Chem, 2008

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