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An improved SCPF scheme for polarization energy calculations
Author(s) -
Mazur Grzegorz
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20856
Subject(s) - polarization (electrochemistry) , conjugate gradient method , convergence (economics) , statistical physics , mathematics , computational physics , computer science , physics , chemistry , algorithm , economics , economic growth
Convergence of the Self‐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 Krylov‐space‐based methods for polarization energy calculations is presented. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008