Ewald summation of electrostatic interactions in molecular dynamics of a three-dimensional system with periodicity in two directions

被引：96

作者：

Grzybowski, A ^{[1
]}

Gwózdz, E ^{[1
]}

Bródka, A ^{[1
]}

机构：

[1] Silesian Univ, Inst Phys, PL-40007 Katowice, Poland

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.61.6706

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The Poisson summation formula is used to calculate the effective interaction of charged particles in a three-dimensional system with periodicity in two dimensions. The interaction energy expression is identical to that obtained from the Berthaut approach for the Gaussian spreading function, and its correspondence with the results of the Rhee-Halley-Hautman-Rahman method is shown. The formalism based on the Poisson summation formula is used also to calculate the interaction energy of point-dipole moments.

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页码：6706 / 6712

页数：7

相关论文

共 18 条

[1] THERMODYNAMIC AND DIELECTRIC PROPERTIES OF POLAR LATTICES [J].

ADAMS, DJ ;

MCDONALD, IR .

MOLECULAR PHYSICS, 1976, 32 (04) :931-947

[2]

Allen M. P., 1989, COMPUTER SIMULATION

[3] *LENERGIE ELECTROSTATIQUE DE RESEAUX IONIQUES [J].

BERTAUT, F .

JOURNAL DE PHYSIQUE ET LE RADIUM, 1952, 13 (11) :499-505

[4] SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .1. LATTICE SUMS AND DIELECTRIC-CONSTANTS [J].

DELEEUW, SW ;

PERRAM, JW ;

SMITH, ER .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 373 (1752) :27-56

[5]

Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253

[6] TOWARDS GENERALIZATION OF EWALD SUM [J].

FUCHIZAKI, K .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1994, 63 (11) :4051-4059

[7]

Gradshteyn I. S., 1980, TABLE INTEGRALS SERI

[8] AN EWALD SUMMATION METHOD FOR PLANAR SURFACES AND INTERFACES [J].

HAUTMAN, J ;

KLEIN, ML .

MOLECULAR PHYSICS, 1992, 75 (02) :379-395

[9] MOLECULAR-DYNAMICS COMPUTER-SIMULATION OF SURFACE PROPERTIES OF CRYSTALLINE POTASSIUM-CHLORIDE [J].

HEYES, DM ;

BARBER, M ;

CLARKE, JHR .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1977, 73 :1485-1496

[10] THE ELECTROSTATIC POTENTIAL AND FIELD IN THE SURFACE REGION OF LAMINA AND SEMI-INFINITE POINT-CHARGE LATTICES [J].

HEYES, DM ;

VANSWOL, F .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (10) :5051-5058