Importance of self-interaction-error removal in density functional calculations on water cluster anions

被引：0
|
作者：
Department of Physics, University of Texas at El Paso, El Paso [1 ]
TX
79968, United States
不详 [2 ]
TX
79968, United States
不详 [3 ]
MI
48859, United States
不详 [4 ]
C.P. 98060, Mexico
机构：
来源：
Phys. Chem. Chem. Phys. | 1600年 / 7卷 / 3789-3799期
关键词：
Number:; -; Acronym:; NSF; Sponsor: National Science Foundation; SC; Sponsor: Office of Science;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Isomers
引用
收藏
相关论文
共 50 条
  • [31] Cluster geometries from density functional calculations - prospects and limitations
    Jones, RO
    EUROPEAN PHYSICAL JOURNAL D, 1999, 9 (1-4): : 81 - 84
  • [32] Cluster geometries from density functional calculations – prospects and limitations
    R.O. Jones
    The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics, 1999, 9 : 81 - 84
  • [33] Properties of iron sulfide, hydrosulfide, and mixed sulfide/hydrosulfide cluster anions through photoelectron spectroscopy and density functional theory calculations
    Yin, Shi
    Bernstein, Elliot R.
    JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (15):
  • [34] The effect of self-interaction error on electrostatic dipoles calculated using density functional theory
    Johnson, Alexander I.
    Withanage, Kushantha P. K.
    Sharkas, Kamal
    Yamamoto, Yoh
    Baruah, Tunna
    Zope, Rajendra R.
    Peralta, Juan E.
    Jackson, Koblar A.
    JOURNAL OF CHEMICAL PHYSICS, 2019, 151 (17):
  • [35] Density functional calculations for static dipole interaction polarizabilities of NeN cluster up to N<30
    Tonner, Ralf
    Schwerdtfeger, Peter
    In the Frontiers of Computational Science, 2005, 3 : 223 - 228
  • [36] Photophysical and density functional studies on the interaction of a new nitrobenzoxadiazole derivative with anions
    Das, Sudhir Kumar
    Misra, Smruti Snigdha
    Sahu, Prabhat Kumar
    Nijamudheen, A.
    Mohan, Vaisakh
    Sarkar, Moloy
    CHEMICAL PHYSICS LETTERS, 2012, 546 : 90 - 95
  • [37] Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory
    Tran, Fabien
    Blaha, Peter
    JOURNAL OF PHYSICAL CHEMISTRY A, 2017, 121 (17): : 3318 - 3325
  • [38] Towards efficient density functional theory calculations without self-interaction: The Fermi-Lowdin orbital self-interaction correction
    Jackson, K. A.
    Peralta, J. E.
    Joshi, R. P.
    Withanage, K. P.
    Trepte, K.
    Sharkas, K.
    Johnson, A. I.
    XXX IUPAP CONFERENCE ON COMPUTATIONAL PHYSICS, 2019, 1290
  • [39] Supercell and cluster density functional calculations of the thermal stability of the divacancy in germanium
    Janke, C.
    Jones, R.
    Coutinho, J.
    Oeberg, S.
    Briddon, P. R.
    MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2006, 9 (4-5) : 484 - 488
  • [40] Supercell and cluster density functional calculations of the thermal stability of the divacancy in germanium
    Janke, C.
    Jones, R.
    Oberg, S.
    Briddon, P. R.
    PHYSICAL REVIEW B, 2007, 75 (19):
12345