UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY

被引:9131
|
作者
CAR, R [1 ]
PARRINELLO, M [1 ]
机构
[1] UNIV TRIESTE, DIPARTIMENTO FIS TEOR, I-34127 TRIESTE, ITALY
关键词
D O I
10.1103/PhysRevLett.55.2471
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
引用
收藏
页码:2471 / 2474
页数:4
相关论文
共 50 条
  • [1] DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS METHOD
    OGUCHI, T
    SASAKI, T
    PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT, 1991, (103): : 93 - 117
  • [2] MOLECULAR-DYNAMICS, DENSITY-FUNCTIONAL THEORY OF THE METAL ELECTROLYTE INTERFACE
    PRICE, DL
    HALLEY, JW
    JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (16): : 6603 - 6612
  • [3] THE UNIFIED APPROACH TO DENSITY FUNCTIONAL AND MOLECULAR-DYNAMICS IN REAL SPACE
    CAR, R
    PARRINELLO, M
    SOLID STATE COMMUNICATIONS, 1987, 62 (06) : 403 - 405
  • [4] Phase diagram of MgO from density-functional theory and molecular-dynamics simulations
    Strachan, A
    Çagin, T
    Goddard, WA
    PHYSICAL REVIEW B, 1999, 60 (22) : 15084 - 15093
  • [5] Comment on "Phase diagram of MgO from density-functional theory and molecular-dynamics simulations"
    Belonoshko, AB
    PHYSICAL REVIEW B, 2001, 63 (09):
  • [6] A DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF LIQUID NITROMETHANE
    SEMINARIO, JM
    CONCHA, MC
    POLITZER, P
    JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (20): : 8281 - 8282
  • [7] ABINITIO MOLECULAR-DYNAMICS WITH AN ORBITAL-FREE DENSITY-FUNCTIONAL
    PEARSON, M
    SMARGIASSI, E
    MADDEN, PA
    JOURNAL OF PHYSICS-CONDENSED MATTER, 1993, 5 (19) : 3221 - 3240
  • [8] EQUATION OF STATE OF A HYDROGEN PLASMA BY DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS
    PENMAN, JI
    CLEROUIN, JG
    ZERAH, PG
    PHYSICAL REVIEW E, 1995, 51 (06) : R5224 - R5227
  • [9] Layered interfaces between immiscible liquids studied by density-functional theory and molecular-dynamics simulations
    Geysermans, P
    Elyeznasni, N
    Russier, V
    JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (20):
  • [10] AN APPROACH TO MOLECULAR SIMILARITY USING DENSITY-FUNCTIONAL THEORY
    LEE, C
    SMITHLINE, S
    JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (04): : 1135 - 1138