Computational materials science: The era of applied quantum mechanics

被引:42
作者
Bernholc, J [1 ]
机构
[1] N Carolina State Univ, Raleigh, NC 27695 USA
关键词
D O I
10.1063/1.882840
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The properties of new and artificially structured materials can be predicted and explained entirely by computations, using atomic numbers as the only input.
引用
收藏
页码:30 / 35
页数:6
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共 29 条
  • [1] The GW method
    Aryasetiawan, F
    Gunnarsson, O
    [J]. REPORTS ON PROGRESS IN PHYSICS, 1998, 61 (03) : 237 - 312
  • [2] BRANDT A, 1977, MATH COMPUT, V31, P333, DOI 10.1090/S0025-5718-1977-0431719-X
  • [3] BRANDT A, 1984, GMD STUDIEN, V85, P1
  • [4] LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS WITH MULTIGRID ACCELERATION
    BRIGGS, EL
    SULLIVAN, DJ
    BERNHOLC, J
    [J]. PHYSICAL REVIEW B, 1995, 52 (08) : R5471 - R5474
  • [5] Briggs W L, 1987, MULTIGRID TUTORIAL
  • [6] NEUTRON MEASUREMENTS OF INTRAMOLECULAR VIBRATIONAL-MODES IN C60
    CAPPELLETTI, RL
    COPLEY, JRD
    KAMITAKAHARA, WA
    LI, F
    LANNIN, JS
    RAMAGE, D
    [J]. PHYSICAL REVIEW LETTERS, 1991, 66 (25) : 3261 - 3264
  • [7] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
    CAR, R
    PARRINELLO, M
    [J]. PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
  • [8] Ceperley DM, 1996, ADV CHEM PHYS, V93, P1, DOI 10.1002/9780470141526.ch1
  • [9] FINITE-DIFFERENCE-PSEUDOPOTENTIAL METHOD - ELECTRONIC-STRUCTURE CALCULATIONS WITHOUT A BASIS
    CHELIKOWSKY, JR
    TROULLIER, N
    SAAD, Y
    [J]. PHYSICAL REVIEW LETTERS, 1994, 72 (08) : 1240 - 1243
  • [10] Atomic configurations and energetics of arsenic impurities in a silicon grain boundary
    Chisholm, MF
    Maiti, A
    Pennycook, SJ
    Pantelides, ST
    [J]. PHYSICAL REVIEW LETTERS, 1998, 81 (01) : 132 - 135