ACCURATE ORBITAL-INDEPENDENT DENSITY-FUNCTIONAL POTENTIAL INCLUDING SELF-INTERACTION CORRECTION

被引:15
|
作者
KRIEGER, JB
LI, Y
机构
来源
PHYSICAL REVIEW A | 1989年 / 39卷 / 11期
关键词
D O I
10.1103/PhysRevA.39.6052
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
引用
收藏
页码:6052 / 6055
页数:4
相关论文
共 50 条
  • [1] Self-interaction correction to density-functional approximations with unitary invariance
    Pederson, Mark
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 249
  • [2] Time-dependent density-functional theory with a self-interaction correction
    Messud, J.
    Dinh, P. M.
    Reinhard, P. -G.
    Suraud, E.
    PHYSICAL REVIEW LETTERS, 2008, 101 (09)
  • [3] DENSITY-FUNCTIONAL THEORY WITH SELF-INTERACTION CORRECTION - APPLICATION TO THE LITHIUM MOLECULE
    PEDERSON, MR
    HEATON, RA
    LIN, CC
    JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (06): : 2688 - 2699
  • [4] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS
    PERDEW, JP
    ZUNGER, A
    PHYSICAL REVIEW B, 1981, 23 (10): : 5048 - 5079
  • [5] Density-functional theory with optimized effective potential and self-interaction correction for ground states and autoionizing resonances
    Tong, XM
    Chu, SI
    PHYSICAL REVIEW A, 1997, 55 (05) : 3406 - 3416
  • [6] Stretched or noded orbital densities and self-interaction correction in density functional theory
    Shahi, Chandra
    Bhattarai, Puskar
    Wagle, Kamal
    Santra, Biswajit
    Schwalbe, Sebastian
    Hahn, Torsten
    Kortus, Jens
    Jackson, Koblar A.
    Peralta, Juan E.
    Trepte, Kai
    Lehtola, Susi
    Nepal, Niraj K.
    Myneni, Hemanadhan
    Neupane, Bimal
    Adhikari, Santosh
    Ruzsinszky, Adrienn
    Yamamoto, Yoh
    Baruah, Tunna
    Zope, Rajendra R.
    Perdew, John P.
    JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (17):
  • [8] Accurate self-interaction correction to semilocal density functionals
    Jonsson, Hannes
    Tsemekhman, Kiril
    Bylaska, Eric J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 120 - 120
  • [9] SELF-INTERACTION CORRECTION FOR DENSITY-FUNCTIONAL THEORY OF ELECTRONIC-ENERGY BANDS OF SOLIDS
    HEATON, RA
    HARRISON, JG
    LIN, CC
    PHYSICAL REVIEW B, 1983, 28 (10) : 5992 - 6007
  • [10] A DENSITY-FUNCTIONAL STUDY OF THE SIMPLEST HYDROGEN ABSTRACTION REACTION - EFFECT OF SELF-INTERACTION CORRECTION
    JOHNSON, BG
    GONZALES, CA
    GILL, PMW
    POPLE, JA
    CHEMICAL PHYSICS LETTERS, 1994, 221 (1-2) : 100 - 108