Subspace-corrected functionals for linear-scaling density functional theory simulation of extended energy storage interfaces

被引:0
|
作者
Teobaldi, Gilberto [1 ,2 ]
Morgan, Benjamin J. [1 ,2 ]
Regan, David D. O. [3 ,4 ]
Hine, Nicholas D. [5 ]
Mostofi, Arash A. [6 ]
机构
[1] Univ Liverpool, Inst Renewable Energy, Liverpool L69 3BX, Merseyside, England
[2] Univ Liverpool, Dept Chem, Liverpool L69 3BX, Merseyside, England
[3] Univ Dublin Trinity Coll, Sch Phys, Dublin 2, Ireland
[4] Univ Dublin Trinity Coll, CRANN, Dublin 2, Ireland
[5] Univ Cambridge, Cavendish Lab, Dept Phys, Cambridge CB3 0HE, England
[6] Univ London Imperial Coll Sci Technol & Med, Dept Mat & Phys, London, 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
456-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [21] Linear-scaling subspace-iteration algorithm with optimally localized nonorthogonal wave functions for Kohn-Sham density functional theory
    Garcia-Cervera, C. J.
    Lu, Jianfeng
    Xuan, Yulin
    E, Weinan
    PHYSICAL REVIEW B, 2009, 79 (11)
  • [22] Application of natural bond orbital analysis to linear-scaling density functional theory calculations
    Lee, Louis P.
    Cole, Daniel J.
    Payne, Mike C.
    Skylaris, Chris-K
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [23] Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations
    Hill, Quintin
    Skylaris, Chris-Kriton
    PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2009, 465 (2103): : 669 - 683
  • [24] ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory
    Linscott, Edward B.
    Cole, Daniel J.
    Hine, Nicholas D. M.
    Payne, Michael C.
    Weber, Cedric
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (08) : 4899 - 4911
  • [25] The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
    Poli, E.
    Elliott, J. D.
    Ratcliff, L. E.
    Andrinopoulos, L.
    Dziedzic, J.
    Hine, N. D. M.
    Mostofi, A. A.
    Skylaris, C-K
    Haynes, P. D.
    Teobaldi, G.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2016, 28 (07)
  • [26] Scaling dynamical correlation energy from density functional theory correlation functionals
    Ramachandran, B
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (02): : 396 - 403
  • [27] Calculating optical absorption spectra for large systems using linear-scaling density functional theory
    Ratcliff, Laura E.
    Hine, Nicholas D. M.
    Haynes, Peter D.
    PHYSICAL REVIEW B, 2011, 84 (16)
  • [28] Potential of imogolite nanotubes as (co-)photocatalyst: A linear-scaling density functional theory study
    Poli, Emiliano
    Elliott, Joshua
    Teobaldi, Gilberto
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [29] Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
    Ihrig, Arvid Conrad
    Wieferink, Juergen
    Zhang, Igor Ying
    Ropo, Matti
    Ren, Xinguo
    Rinke, Patrick
    Scheffler, Matthias
    Blum, Volker
    NEW JOURNAL OF PHYSICS, 2015, 17
  • [30] Band structure interpolation using optimized local orbitals from linear-scaling density functional theory
    Ratcliff, L. E.
    Conduit, G. J.
    Hine, N. D. M.
    Haynes, P. D.
    PHYSICAL REVIEW B, 2018, 98 (12)