Large-scale electronic structure calculations using linear scaling methods

被引：0
|
作者：
Galli, G [1 ]
机构：
[1] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2000年 / 217卷 / 01期
关键词：
D O I：
10.1002/(SICI)1521-3951(200001)217:1<231::AID-PSSB231>3.0.CO;2-I
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We describe linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations, and discuss the basic differences and similarities between the various frameworks proposed in the literature.
引用
收藏
页码：231 / 249
页数：19
相关论文
共 50 条
  • [1] Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations
    Wang, Lin-Wang
    Zhao, Zhengji
    Meza, Juan
    PHYSICAL REVIEW B, 2008, 77 (16):
  • [2] Formulation of linear scaling methods for electronic structure calculations
    Kanhere, DG
    Dhavale, A
    Ludeña, EY
    Karasiev, V
    Artemyev, A
    CONDENSED MATTER THEORIES, VOL 16, 2001, 16 : 61 - 70
  • [3] Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals
    Teng, H.
    Fujiwara, T.
    Hoshi, T.
    Sogabe, T.
    Zhang, S. -L.
    Yamamoto, S.
    PHYSICAL REVIEW B, 2011, 83 (16):
  • [4] LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS
    GALLI, G
    PARRINELLO, M
    PHYSICAL REVIEW LETTERS, 1992, 69 (24) : 3547 - 3550
  • [5] LARGE-SCALE ELECTRONIC-STRUCTURE CALCULATIONS
    PARINELLO, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1992, 204 : 75 - PHYS
  • [6] Alternative approaches to large-scale electronic structure calculations
    Pulay, P
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U214 - U215
  • [7] Linearly Scaling 3D Fragment Method for Large-Scale Electronic Structure Calculations
    Wang, Lin-Wang
    Lee, Byounghak
    Shan, Hongzhang
    Zhao, Zhengji
    Meza, Juan
    Strohmaier, Erich
    Bailey, David H.
    INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 2008, : 12 - 21
  • [8] Linear scaling density functional theory in Daubechies wavelets basis: Towards paradigm shifts in large-scale electronic structure calculations
    Genovese, Luigi
    Mohr, Stephan
    Ratcliff, Laura
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
  • [9] Assessment of density matrix methods for linear scaling electronic structure calculations
    Rudberg, Elias
    Rubensson, Emanuel H.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (07)
  • [10] Applying linear scaling electronic structure methods to large molecules
    Scuseria, GE
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 4 - PHYS
12345