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Searching the reaction pathways and transition state

By Patrick Ramos,2014-12-09 11:54
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Searching the reaction pathways and transition statethe,and,state,The,State

Simulating reaction rate by DFT

    已有 2660 次阅读 2010-2-28 17:48 |个人分类:Science|系统分类:科研笔记|关键

    :reaction,DFT,NEB,transition state,theory

    Author: Liang Feng Huang

    (1) Searching the reaction pathways and transition states

    Nudged elastic band (NEB) method could be used.

    References:

     i) G. Henkelman and H. Jonsson, "A dimer method for finding saddle

     points on high dimensional potential surfaces using only first

     derivatives", Journal of Chemical Physics, volume 111, number 15,

     page 7010-7022 (1999)

    ii) G. Henkelman, B. P. Uberuage, "A climbing image nudged elastic band

     method for finding saddle points and minimum energy paths", Journal

     of Chemical Physics, volume 113, number 22, page 9901-9904 (2000)

    iii) W. E, W. Ren, and E. V. Eijnden, "String method for the study of

     rare events", Phys. Rev. B 66, 052301 (2002)

    iv) Y. Kanai, A. Tilocca, and A. Selloni, "First-principles string

     molecular dynamics: An efficient approach for finding chemical

     reaction pathways", Journal of Chemical Physics, volume 121, number

     8, page 3359-3367 (2004)

    v) K. J. Caspersen and E. A. Carter, "Finding transition states for

     crystalline solid-solid phase transformations", PNAS vol. 102, no.

     19, page 6738-6743 (2005)

    (2) Then standard transition state theory could be applied

Reference:

     P. Hanggi, P. Talkner, and M. Borkovec,

    "Reaction-rate theory: fifty years after Kramers", vol. 62, No. 2, page 251 (1990)

    (3) Reaction rate theory can be applied to simulate some kinetic properties.

    Reference:

     P. Hanggi, P. Talkner, and M. Borkovec,

    "Reaction-rate theory: fifty years after Kramers", vol. 62, No. 2, page 251 (1990)

    (4) The DFT results also could serve as the input for Monte Carlo simulation and Continuous Model simulation. Then the multi-scale simulation of kinetic properties can be implemented.

Postscript:

    (1) A small but effective code (named hTST) written by

    myself can be download now (click here)

    (2) An introductory tutorial written by myself on the simulation of reaction rate by DFT is about to appear. In this tutorial, some simple examples will be shown step-by-step, comparison with other methods will be briefly discussed, and detailed references will be given.

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