A series of high-order surface element discretization schemes for variational boundary element methods are introduced. The surface elements are chosen in accord with angular quadrature rules for integration of spherical harmonics. Surface element interactions are modeled by Coulomb integrals between spherical Gaussian functions with exponents chosen to reproduce the exact variational energy and Gauss’s law for a point charge in a spherical cavity. The present work allows high-order surface element expansions to be made for variational methods such as the conductorlike screening model for solvation and the variational electrostatic projection method for generalized solvent boundary potentials in molecular simulations.
REFERENCES
1.
D. M.
York
and M.
Karplus
, J. Phys. Chem. A
103
, 11060
(1999
).2.
B. A.
Gregersen
and D. M.
York
, J. Phys. Chem. B
109
, 536
(2005
).3.
4.
J.
Khandogin
, B. A.
Gregersen
, W.
Thiel
, and D. M.
York
, J. Phys. Chem. B
(in press).5.
B. A.
Gregersen
, J.
Khandogin
, W.
Thiel
, and D. M.
York
, J. Phys. Chem. B
(in press).6.
A. H.
Stroud
, Approximate Calculation of Multiple Integrals
(Prentice Hall
, Englewood Cliffs, NJ, 1971
).7.
G. B.
Arfken
and H. J.
Weber
, Mathematical Methods for Physicists
, 5th ed. (Academic
, San Diego, 2001
).8.
W. H.
Press
, S. A.
Teukolsky
, W. T.
Vetterling
, and W. P.
Flannery
, Numerical Recipes in Fortran
, 2nd ed. (Cambridge University Press
, Cambridge, 1992
).9.
10.
11.
12.
B.
Delley
, J. Comput. Chem.
17
, 1152
(1996
).13.
Angular quadrature parameters available from http://server.ccl.net/cca/software/SOURCES/FORTRAN/Lebedev-Laikov-Grids/index.shtml.
© 2005 American Institute of Physics.
2005
American Institute of Physics
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