NUMERICAL SIMULATIONS OF HOMOGENEOUS AND INHOMOGENEOUS IONIC SYSTEMS - AN EFFICIENT ALTERNATIVE TO THE EWALD METHOD

被引:74
作者
CAILLOL, JM
LEVESQUE, D
机构
[1] Laboratoire de Physique Théorique et Hautes Energies, Universite de Paris Sud, Bâtiment 211
关键词
D O I
10.1063/1.460326
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A new method for the numerical simulation of ionic systems is proposed; it is a very efficient alternative to the well-known Ewald method for the study of homogeneous and inhomogeneous phases of Coulomb systems. Its main feature is the use of a simulation cell which is the three dimensional surface of a four dimensional sphere. When the ionic interaction is the potential solution of the Poisson's equation in this non-Euclidean space, it is established by simulations that the results of the Ewald method and of the proposed method are identical for an homogeneous phase. The comparison with previous simulations for inhomogeneous systems demonstrates also the reliability and efficiency of the method.
引用
收藏
页码:597 / 607
页数:11
相关论文
共 33 条
[21]   SELF-DIFFUSION IN THE 2-DIMENSIONAL, CLASSICAL ELECTRON-GAS [J].
HANSEN, JP ;
LEVESQUE, D ;
WEIS, JJ .
PHYSICAL REVIEW LETTERS, 1979, 43 (14) :979-982
[22]   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
[23]  
LANDAU LD, 1960, THEORIE CHAMP
[24]   STUDIES IN STATISTICAL-MECHANICS OF COULOMBIC SYSTEMS .1. EQUATION OF STATE FOR RESTRICTED PRIMITIVE MODEL [J].
LARSEN, B .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (09) :3431-3438
[25]   SURFACE-PROPERTIES OF THE 3-DIMENSIONAL ONE-COMPONENT PLASMA [J].
LEVESQUE, D ;
WEIS, JJ .
JOURNAL OF STATISTICAL PHYSICS, 1983, 33 (03) :549-557
[26]   STATISTICAL-MECHANICS OF DENSE IONIZED MATTER .2. EQUILIBRIUM PROPERTIES AND MELTING TRANSITION OF CRYSTALLIZED ONE-COMPONENT PLASMA [J].
POLLOCK, EL ;
HANSEN, JP .
PHYSICAL REVIEW A, 1973, 8 (06) :3110-3122
[27]   FINITENESS EFFECTS IN COMPUTER-SIMULATION OF FLUIDS WITH SPHERICAL BOUNDARY-CONDITIONS [J].
SCHREINER, W ;
KRATKY, KW .
MOLECULAR PHYSICS, 1983, 50 (03) :435-452
[28]  
STILLINGER FH, 1978, J CHEM PHYS, V49, P1991
[29]   MONTE-CARLO SIMULATION OF HARD-SPHERES NEAR RANDOM CLOSEST PACKING USING SPHERICAL BOUNDARY-CONDITIONS [J].
TOBOCHNIK, J ;
CHAPIN, PM .
JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (09) :5824-5830
[30]   ELECTRICAL DOUBLE-LAYERS .1. MONTE-CARLO STUDY OF A UNIFORMLY CHARGED SURFACE [J].
TORRIE, GM ;
VALLEAU, JP .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (11) :5807-5816