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
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2014年 / 248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：
456-COMP
引用
收藏
页数：1
相关论文
共 50 条
  • [41] Implementation of linear-scaling plane wave density functional theory on parallel computers (vol 243, pg 973, 2006)
    Skylaris, Chris-Kriton
    Haynes, Peter D.
    Mostofi, Arash A.
    Payne, Mike C.
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2020, 257 (05):
  • [42] Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method
    Kudin, KN
    Scuseria, GE
    PHYSICAL REVIEW B, 2000, 61 (24) : 16440 - 16453
  • [43] Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
    Shimojo, F
    Kalia, RK
    Nakano, A
    Vashishta, P
    COMPUTER PHYSICS COMMUNICATIONS, 2005, 167 (03) : 151 - 164
  • [44] Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon
    Skylaris, Chris-Kriton
    Haynes, Peter D.
    JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (16):
  • [45] ONETEP: linear-scaling density-functional theory with local orbitals and plane waves (vol 243, pg 2489, 2006)
    Haynes, Peter D.
    Skylaris, Chris-Kriton
    Mostofi, Arash A.
    Payne, Mike C.
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2020, 257 (05):
  • [46] RETRACTION: ONETEP: Linear-Scaling Density-Functional Theory with Plane-waves (Retraction of Vol 26, Pg 143, 2006)
    Mostofi, Arash
    Haynes, Peter
    Skylaris, Chris-Kriton
    Payne, Mike
    MOLECULAR SIMULATION, 2020, 46 (11) : 864 - 864
  • [47] 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
  • [48] Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory
    Hirakawa, Teruo
    Suzuki, Teppei
    Bowler, David R.
    Miyazaki, Tsuyoshi
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 29 (40)
  • [49] Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms
    Shimojo, F
    Kalia, RK
    Nakano, A
    Vashishta, P
    COMPUTER PHYSICS COMMUNICATIONS, 2001, 140 (03) : 303 - 314
  • [50] Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon (vol 127, 164712, 2007)
    Skylaris, Chris-Kriton
    Haynes, Peter D.
    JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (11):
12345