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Finite‐difference solution of the Poisson–Boltzmann equation: Complete elimination of self‐energy
Author(s) -
Zhou Zhongxiang,
Payne Philip,
Vasquez Max,
Kuhn Nat,
Levitt Michael
Publication year - 1996
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/(sici)1096-987x(199608)17:11<1344::aid-jcc7>3.0.co;2-m
Subject(s) - poisson–boltzmann equation , poisson's equation , boltzmann equation , poisson distribution , energy (signal processing) , self consistent , finite difference , field (mathematics) , physics , mathematics , mathematical analysis , quantum electrodynamics , quantum mechanics , ion , pure mathematics , statistics
A new procedure to solve the Poisson–Boltzmann equation is proposed and shown to be efficient. The electrostatic potential due to the reaction field is calculated directly. Self‐interactions among the charges are completely eliminated. Therefore, thereference calculation to cancel out the self‐energy is not needed. © 1996 by JohnWiley & Sons, Inc.