DGDFT: Massively parallel method for large scale density functional theory calculations

被引：0
|
作者：
Hu, Wei [1 ]
Lin, Lin [1 ,2 ]
Yang, Chao [1 ]
机构：
[1] Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA USA
[2] Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2015年 / 250卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
189
引用
收藏
页数：2
相关论文
共 50 条
  • [1] DGDFT: A massively parallel method for large scale density functional theory calculations
    Hu, Wei
    Lin, Lin
    Yang, Chao
    JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (12):
  • [2] Massively parallel density functional theory calculations of large transition metal clusters
    Gruner, M. E.
    Rollmann, G.
    Hucht, A.
    Entel, P.
    RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B, 2006, 7A-B : 173 - 176
  • [3] DFT-FE - A massively parallel adaptive finite-element code for large-scale density functional theory calculations
    Motamarri, Phani
    Das, Sambit
    Rudraraju, Shiva
    Ghosh, Krishnendu
    Davydov, Denis
    Gavini, Vikram
    COMPUTER PHYSICS COMMUNICATIONS, 2020, 246
  • [4] Massively parallel implementation of iterative eigensolvers in large-scale plane-wave density functional theory
    Feng, Junwei
    Wan, Lingyun
    Li, Jielan
    Jiao, Shizhe
    Cui, Xinhui
    Hu, Wei
    Yang, Jinlong
    COMPUTER PHYSICS COMMUNICATIONS, 2024, 299
  • [5] Massively parallel density functional calculations for thousands of atoms: KKRnano
    Thiess, A.
    Zeller, R.
    Bolten, M.
    Dederichs, P. H.
    Bluegel, S.
    PHYSICAL REVIEW B, 2012, 85 (23):
  • [6] The Continuous Fast Multipole Method: Large-scale density functional calculations on parallel computing platforms
    Johnson, BG
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 272 - COMP
  • [7] The Continuous Fast Multipole Method: Large-scale density functional calculations on parallel computing platforms
    Johnson, BG
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 3 - COMP
  • [8] Accelerated Block Preconditioned Gradient method for large scale wave functions calculations in Density Functional Theory
    Fattebert, J. -L.
    JOURNAL OF COMPUTATIONAL PHYSICS, 2010, 229 (02) : 441 - 452
  • [9] Novel approaches for large-scale density functional theory calculations.
    HeadGordon, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 273 - COMP
  • [10] A massively-parallel electronic-structure calculations based on real-space density functional theory
    Iwata, Jun-Ichi
    Takahashi, Daisuke
    Oshiyama, Atsushi
    Boku, Taisuke
    Shiraishi, Kenji
    Okada, Susumu
    Yabana, Kazuhiro
    JOURNAL OF COMPUTATIONAL PHYSICS, 2010, 229 (06) : 2339 - 2363
12345