Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities
作者： Thomas M. Nymand , Per Linse
DOI: 10.1063/1.481216
关键词:
摘要: … in simulations, ie, the Ewald summation ES technique7–9 and the reaction field RF method.… as for spherical cutoff conditions, the medium beyond the cutoff is treated as a homogeneous …
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Peter Ahlström, Anders Wallqvist, Sven Engström, Bo Jönsson, A molecular dynamics study of polarizable water Molecular Physics. ,vol. 68, pp. 563- 581 ,(1989) , 10.1080/00268978900102361
Martin Neumann, Dielectric relaxation in water. Computer simulations with the TIP4P potential The Journal of Chemical Physics. ,vol. 85, pp. 1567- 1580 ,(1986) , 10.1063/1.451198
Thomas M. Nymand, Per-Olof Åstrand, Electric field-gradient contributions to the chemical shifts of liquid water Journal of Chemical Physics. ,vol. 106, pp. 8332- 8338 ,(1997) , 10.1063/1.473896
J Martí, E Guàrdia, JA Padró, None, Dielectric properties and infrared spectra of liquid water: Influence of the dynamic cross correlations Journal of Chemical Physics. ,vol. 101, pp. 10883- 10891 ,(1994) , 10.1063/1.467838
Angel E. García, Lawrence R. Pratt, Gerhard Hummer, Ion sizes and finite-size corrections for ionic-solvation free energies Journal of Chemical Physics. ,vol. 107, pp. 9275- 9277 ,(1997) , 10.1063/1.475219
H. Kornfeld, Die Berechnung elektrostatischer Potentiale und der Energie von Dipol- und Quadrupolgittern European Physical Journal. ,vol. 22, pp. 27- 43 ,(1924) , 10.1007/BF01328109
James E. Roberts, Jurgen Schnitker, BOUNDARY CONDITIONS IN SIMULATIONS OF AQUEOUS IONIC SOLUTIONS : A SYSTEMATIC STUDY The Journal of Physical Chemistry. ,vol. 99, pp. 1322- 1331 ,(1995) , 10.1021/J100004A037
Thomas M. Nymand, Per Linse, Molecular dynamics simulations of polarizable water at different boundary conditions Journal of Chemical Physics. ,vol. 112, pp. 6386- 6395 ,(2000) , 10.1063/1.481200
Simon W de Leeuw, John William Perram, Edgar Roderick Smith, Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants. Proceedings of The Royal Society A: Mathematical, Physical and Engineering Sciences. ,vol. 373, pp. 27- 56 ,(1980) , 10.1098/RSPA.1980.0135
Lars Onsager, Electric Moments of Molecules in Liquids Journal of the American Chemical Society. ,vol. 58, pp. 1486- 1493 ,(1936) , 10.1021/JA01299A050