Large-scale DFT calculations on metallic systems

被引:0
|
作者
Skylaris, Chris-Kriton [1 ]
Aarons, Jolyon [1 ]
Serrano, Alvaro Ruiz [1 ]
Sarwar, Misbah [2 ]
Thompsett, David [2 ]
机构
[1] Univ Southampton, Southampton, Hants, England
[2] Johnson Matthey Technol Ctr, Reading, Berks, England
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
372
引用
收藏
页数:2
相关论文
共 50 条
  • [1] Large-scale DFT Calculations with the CONQUEST Code
    Miyazaki, T.
    Bowler, D. R.
    Gillan, M. J.
    Otsuka, T.
    Ohno, T.
    COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2: ADVANCES IN COMPUTATIONAL SCIENCE, 2009, 1148 : 685 - +
  • [2] Perspective: Methods for large-scale density functional calculations on metallic systems
    Aarons, Jolyon
    Sarwar, Misbah
    Thompsett, David
    Skylaris, Chris-Kriton
    JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (22):
  • [3] Large-scale DFT simulation on metallic nanoparticle catalysts
    Nakata, Ayako
    Miyazaki, Tsuyoshi
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
  • [4] Challenges and advances in large-scale DFT calculations on GPUs
    Kulik, Heather J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
  • [5] Large-Scale DFT Methods for Calculations of Materials with Complex Structures
    Nakata, Ayako
    Bowler, David R.
    Miyazaki, Tsuyoshi
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2022, 91 (09)
  • [6] Efficient Calculations with Multisite Local Orbitals in a Large-Scale DFT Code CONQUEST
    Nakata, Ayako
    Bowler, David R.
    Miyazaki, Tsuyoshi
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (11) : 4813 - 4822
  • [7] Highly accurate local basis sets for large-scale DFT calculations in CONQUEST
    Bowler, David R.
    Baker, Jack S.
    Poulton, Jack T. L.
    Mujahed, Shereif Y.
    Lin, Jianbo
    Yadav, Sushma
    Raza, Zamaan
    Miyazaki, Tsuyoshi
    JAPANESE JOURNAL OF APPLIED PHYSICS, 2019, 58 (10)
  • [8] Deterministic/Fragmented-Stochastic Exchange for Large-Scale Hybrid DFT Calculations
    Bradbury, Nadine C.
    Allen, Tucker
    Nguyen, Minh
    Neuhauser, Daniel
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (24) : 9239 - 9247
  • [9] Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations
    Pari, Sangavi
    Cuellar, Abigail
    Wong, Bryan M.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (33): : 18871 - 18877
  • [10] TTDFT: A GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations
    Lin, Chih-Chuen
    Gavini, Vikram
    COMPUTER PHYSICS COMMUNICATIONS, 2023, 282