Structure and dynamics from first principles

被引：1
|
作者：
Payne, MC [1 ]
机构：
[1] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England
来源：
NEUTRONS AND NUMERICAL METHODS-N(2)M | 1999年 / 479卷
关键词：
D O I：
10.1063/1.59471
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：
The combination of developments in theoretical numerical and computational techniques has made it possible to study a wide range of scientific problems from first principles. In this paper I shall review the capabilities of first principles calculations, highlighting both their strengths and weaknesses.
引用
收藏
页码：3 / 8
页数：6
相关论文
共 50 条
  • [21] Electronic structure and lattice dynamics of rhombohedral BiAlO3 from first-principles
    Kaczkowski, J.
    MATERIALS CHEMISTRY AND PHYSICS, 2016, 177 : 405 - 412
  • [22] Gadolinium (III) ion in liquid water: Structure, dynamics, and magnetic interactions from first principles
    Yazyev, Oleg V.
    Helm, Lothar
    JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (08)
  • [23] Terahertz dynamics of ferroelectric vortices from first principles
    Gui, Zhigang
    Bellaiche, L.
    PHYSICAL REVIEW B, 2014, 89 (06)
  • [24] Microscopic Dynamics of Supercooled Liquids from First Principles
    Janssen, Liesbeth M. C.
    Reichman, David R.
    PHYSICAL REVIEW LETTERS, 2015, 115 (20)
  • [25] Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
    Piekarz, P.
    Derzsi, M.
    Jochym, P. T.
    Lazewski, J.
    Sternik, M.
    Parlinski, K.
    Serwicka, E. M.
    PHYSICAL REVIEW B, 2009, 79 (13):
  • [26] Lattice dynamics of cubic AuZn from first principles
    Isaeva, L.
    Souvatzis, P.
    Eriksson, O.
    Lashley, J. C.
    PHYSICAL REVIEW B, 2014, 89 (10):
  • [27] Lattice dynamics of anharmonic solids from first principles
    Hellman, O.
    Abrikosov, I. A.
    Simak, S. I.
    PHYSICAL REVIEW B, 2011, 84 (18):
  • [28] Electronic Structure, Lattice Dynamics and Thermoelectric Properties of PbTe from First-Principles Calculation
    Lu Peng-Xian
    Qu Ling-Bo
    CHINESE PHYSICS LETTERS, 2013, 30 (01)
  • [29] Lattice dynamics of PbTe polymorphs from first principles
    Kong, Fanjie
    Liu, Yanhua
    Wang, Baolin
    Wang, Yanzong
    Wang, Lili
    COMPUTATIONAL MATERIALS SCIENCE, 2012, 56 : 18 - 24
  • [30] Static and dynamic structure and the atomic dynamics of liquid Ge from first-principles molecular-dynamics simulations
    Munejiri, S.
    Masaki, T.
    Itami, T.
    Shimojo, F.
    Hoshino, K.
    PHYSICAL REVIEW B, 2008, 77 (01)
12345