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
  • [21] Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations
    Galli, G
    CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 1996, 1 (06): : 864 - 874
  • [22] Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions
    Ozaki, Taisuke
    PHYSICAL REVIEW B, 2010, 82 (07)
  • [23] Enabling Large-Scale Correlated Electronic Structure Calculations: Scaling the RI-MP2 Method on Summit
    Barca, Giuseppe M. J.
    Vallejo, Jorge L. Galvez
    Poole, David L.
    Alkan, Melisa
    Stocks, Ryan
    Rendell, Alistair P.
    Gordon, Mark S.
    SC21: INTERNATIONAL CONFERENCE FOR HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS, 2021,
  • [24] GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems
    Julio Daniel Carvalho Maia
    Lucidio dos Anjos Formiga Cabral
    Gerd Bruno Rocha
    Journal of Molecular Modeling, 2020, 26
  • [25] GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems
    Maia, Julio Daniel Carvalho
    dos Anjos Formiga Cabral, Lucidio
    Rocha, Gerd Bruno
    JOURNAL OF MOLECULAR MODELING, 2020, 26 (11)
  • [26] Systematically improvable exciton Hamiltonians in large-scale electronic structure calculations
    Liu, Yuhong
    Dutoi, Anthony
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250
  • [27] Towards the High Performance Method for Large-Scale Electronic Structure Calculations
    Bodroski, Zarko
    Vukmirovic, Nenad
    Skrbic, Srdjan
    HIGH PERFORMANCE COMPUTING AND APPLICATIONS, HPCA 2015, 2016, 9576 : 90 - 99
  • [28] Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
    Dziedzic, Jacek
    Bhandari, Arihant
    Anton, Lucian
    Peng, Chao
    Womack, James C.
    Famili, Marjan
    Kramer, Denis
    Skylaris, Chris-Kriton
    JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 124 (14): : 7860 - 7872
  • [29] A divide-and-conquer linear scaling three-dimensional fragment method for large scale electronic structure calculations
    Zhao, Zhengji
    Meza, Juan
    Wang, Lin-Wang
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (29)
  • [30] LARGE-SCALE CORRELATED ELECTRONIC-STRUCTURE CALCULATIONS - THE MBPT(2) METHOD
    BERNHOLDT, DE
    HARRISON, RJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 17 - COMP
12345