Attacking the strong scaling limit in linear scaling hybrid density functional theory

被引:0
|
作者
Jia, Junteng [1 ]
Vazquez-Mayagoitia, Alvaro [2 ]
Distasio, Robert
机构
[1] Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY USA
[2] Argonne Natl Lab, Lemont, IL USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
173
引用
收藏
页数:1
相关论文
共 50 条
  • [21] Analysis of a capped carbon nanotube by linear-scaling density-functional theory
    Edgcombe, C. J.
    Masur, S. M.
    Linscott, E. B.
    Whaley-Baldwin, J. A. J.
    Barnes, C. H. W.
    ULTRAMICROSCOPY, 2019, 198 : 26 - 32
  • [22] ONETEP: linear-scaling density-functional theory with plane-waves
    Haynes, P. D.
    Mostofi, A. A.
    Skylaris, C-K
    Payne, M. C.
    EMAG-NANO 2005: IMAGING, ANALYSIS AND FABRICATION ON THE NANOSCALE, 2006, 26 : 143 - +
  • [23] Implementation of linear-scaling plane wave density functional theory on parallel computers
    Skylaris, CK
    Haynes, PD
    Mostofi, AA
    Payne, MC
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2006, 243 (05): : 973 - 988
  • [24] Hypervirial theorems and scaling relations in density functional theory
    Ghosh, Swapan K.
    INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 2014, 53 (8-9): : 936 - 939
  • [25] A local-scaling current density functional theory
    Kosaka, K
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2005, 74 (02) : 561 - 567
  • [26] Some consequences of scaling in density-functional theory and the virial as a density functional
    Calderin, L.
    Stott, M. J.
    PHYSICAL REVIEW A, 2008, 77 (02):
  • [27] Comparison of two genres for linear scaling in density functional theory: Purification and density matrix minimization methods
    Jordan, DK
    Mazziotti, DA
    JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (08):
  • [28] Linear-scaling time-dependent density-functional theory in the linear response formalism
    Zuehlsdorff, T. J.
    Hine, N. D. M.
    Spencer, J. S.
    Harrison, N. M.
    Riley, D. J.
    Haynes, P. D.
    JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (06):
  • [29] Combining Embedded Mean-Field Theory with Linear-Scaling Density-Functional Theory
    Prentice, Joseph C. A.
    Charlton, Robert J.
    Mostofi, Arash A.
    Haynes, Peter D.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (01) : 354 - 365
  • [30] Linear scaling density functional calculations: Progress and prospects.
    White, CA
    Ochsenfeld, C
    Lee, MS
    HeadGordon, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 212 : 23 - PHYS