Spinpolarization in the SCC-DFTB formalism

被引:0
|
作者
Koeher, Christof [1 ]
Seifert, Gotthard [2 ]
Frauenheim, Thomas [1 ]
机构
[1] Univ Bremen, Bremen Ctr Computat Mat Sci, D-28359 Bremen, Germany
[2] Tech Univ Dresden, Dept Chem, D-01062 Dresden, Germany
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
337-COMP
引用
收藏
页码:130 / 130
页数:1
相关论文
共 50 条
  • [1] Spin polarization in SCC-DFTB
    Melix, Patrick
    Oliveira, Augusto Faria
    Rueger, Robert
    Heine, Thomas
    THEORETICAL CHEMISTRY ACCOUNTS, 2016, 135 (09)
  • [2] Implementation of SCC-DFTB in AMBER
    de Miranda Seabra, Gustavo
    Walker, Ross C.
    Roitberg, Adrian E.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
  • [3] Spin polarization in SCC-DFTB
    Patrick Melix
    Augusto Faria Oliveira
    Robert Rüger
    Thomas Heine
    Theoretical Chemistry Accounts, 2016, 135
  • [4] Relativistic parameterization of the SCC-DFTB method
    Witek, Henryk A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 106 - 106
  • [5] Parametrization of the SCC-DFTB Method for Halogens
    Kubar, Tomas
    Bodrog, Zoltan
    Gaus, Michael
    Koehler, Christof
    Aradi, Balint
    Frauenheim, Thomas
    Elstner, Marcus
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (07) : 2939 - 2949
  • [6] SCC-DFTB Parametrization for Boron and Boranes
    Grundkoetter-Stock, Bernhard
    Bezugly, Viktor
    Kunstmann, Jens
    Cuniberti, Gianaurelio
    Frauenheim, Thomas
    Niehaus, Thomas A.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (03) : 1153 - 1163
  • [7] Accurate SCC-DFTB Parametrization for Bulk Water
    Lourenco, Maicon Pierre
    dos Santos, Egon Campos
    Pettersson, Lars G. M.
    Duarte, Helio Anderson
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (03) : 1768 - 1778
  • [8] Exploration of Isomers of Benzene by GRRM/SCC-DFTB
    Tokoyama, Hiroaki
    Yamakado, Hideo
    Maeda, Satoshi
    Ohno, Koichi
    CHEMISTRY LETTERS, 2014, 43 (05) : 702 - 704
  • [9] The SCC-DFTB method and its application to biological systems
    M. Elstner
    Theoretical Chemistry Accounts, 2006, 116 : 316 - 325
  • [10] CMx charges for SCC-DFTB and some GaN vignettes
    Cramer, Christopher J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 204 - 204