A climbing image nudged elastic band method for finding saddle points and minimum energy paths

被引：17341
|
作者：
Henkelman, G [1 ]
Uberuaga, BP
Jónsson, H
机构：
[1] Univ Washington, Dept Chem 351700, Seattle, WA 98195 USA
[2] Univ Washington, Dept Phys 351560, Seattle, WA 98195 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 22期
关键词：
D O I：
10.1063/1.1329672
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, variable spring constants are used to increase the density of images near the top of the energy barrier to get an improved estimate of the reaction coordinate near the saddle point. Applications to CH4 dissociative adsorption on Ir(111) and H-2 on Si(100) using plane wave based density functional theory are presented. (C) 2000 American Institute of Physics. [S0021-9606(00)71246-3].
引用
收藏
页码：9901 / 9904
页数：4
相关论文
共 50 条
  • [1] Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
    Henkelman, G
    Jónsson, H
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22): : 9978 - 9985
  • [2] Accelerating nudged elastic band method for finding minimum energy paths
    Ghoreishi, Delaram
    Cerutti, David
    Roitberg, Adrian
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
  • [3] Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes
    Zarkevich, Nikolai A.
    Johnson, Duane D.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (02):
  • [4] Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes
    Xie, L
    Liu, HY
    Yang, WT
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (17): : 8039 - 8052
  • [5] Searching for saddle points by using the nudged elastic band method:: An implementation for gas-phase systems
    Gonzalez-Garcia, Nuria
    Pu, Jingzhi
    Gonzalez-Lafont, Angels
    Lluch, Jose M.
    Truhlar, Donald G.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2006, 2 (04) : 895 - 904
  • [6] A doubly nudged elastic band method for finding transition states
    Trygubenko, SA
    Wales, DJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (05): : 2082 - 2094
  • [7] Paths to which the Nudged Elastic Band Converges
    Sheppard, Daniel
    Henkelman, Graeme
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (08) : 1769 - 1771
  • [8] Accelerated minimization of nudged elastic bands for determining minimum energy paths of transitions
    Jonsson, Erlendur
    Jonsson, Hannes
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 111 - 111
  • [9] Implementation of GPU-accelerated partial nudged elastic band method into Amber for finding minimum free energy pathways in biomolecular systems
    Ghoreishi, Delaram
    Cerutti, David
    Roitberg, Adrian
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256
  • [10] Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths
    Mitsuta, Yuki
    Asada, Toshio
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2023, 44 (23) : 1884 - 1897
12345