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adf:正确引用adf

正确引用AMS

合法的ADF用户,应根据SCM公司与用户之间签订的许可协议(用户在购买过程中,已签署该协议),正确地进行引用:

一般性引用

按照SCM官方要求,应根据所使用模块引用对应的内容,具体入下:

ADF模块:应引用如下文献,并说明软件的版本号:

  • G. te Velde, F.M. Bickelhaupt, S.J.A. van Gisbergen, C. Fonseca Guerra, E.J. Baerends, J.G. Snijders and T. Ziegler, Chemistry with ADF, Journal of Computational Chemistry 22, 931 (2001)
  • C. Fonseca Guerra, J.G. Snijders, G. te Velde and E.J. Baerends, Towards an order-N DFT method, Theoretical Chemistry Accounts 99, 391 (1998)
  • E.J. Baerends, T. Ziegler, J. Autschbach, D. Bashford, A. Bérces, F.M. Bickelhaupt, C. Bo, P.M. Boerrigter, L. Cavallo, D.P. Chong, L. Deng, R.M. Dickson, D.E. Ellis, M. van Faassen, L. Fan, T.H. Fischer, C. Fonseca Guerra, M. Franchini, A. Ghysels, A. Giammona, S.J.A. van Gisbergen, A.W. Götz, J.A. Groeneveld, O.V. Gritsenko, M. Grüning, S. Gusarov, F.E. Harris, P. van den Hoek, C.R. Jacob, H. Jacobsen, L. Jensen, J.W. Kaminski, G. van Kessel, F. Kootstra, A. Kovalenko, M.V. Krykunov, E. van Lenthe, D.A. McCormack, A. Michalak, M. Mitoraj, S.M. Morton, J. Neugebauer, V.P. Nicu, L. Noodleman, V.P. Osinga, S. Patchkovskii, M. Pavanello, P.H.T. Philipsen, D. Post, C.C. Pye, W. Ravenek, J.I. Rodríguez, P. Ros, P.R.T. Schipper, H. van Schoot, G. Schreckenbach, J.S. Seldenthuis, M. Seth, J.G. Snijders, M. Solà, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T.A. Wesolowski, E.M. van Wezenbeek, G. Wiesenekker, S.K. Wolff, T.K. Woo, A.L. Yakovlev, ADF201*, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com.

BAND模块:应引用如下文献,并说明软件的版本号:

  • G. te Velde and E.J. Baerends, Precise density-functional method for periodic structures, Physical Review B 44, 7888 (1991).
  • G. Wiesenekker and E.J. Baerends, Quadratic integration over the three-dimensional Brillouin zone, Journal of Physics: Condensed Matter 3, 6721 (1991).
  • M. Franchini, P.H.T. Philipsen, L. Visscher, The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite, Journal of Computational Chemistry 34, 1818 (2013).
  • M. Franchini, P.H.T. Philipsen, E. van Lenthe, L. Visscher, Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting, Journal of Chemical Theory and Computation 10, 1994 (2014).
  • P.H.T. Philipsen, G. te Velde, E.J. Baerends, J.A. Berger, P.L. de Boeij, M. Franchini, J.A. Groeneveld, E.S. Kadantsev, R. Klooster, F. Kootstra, P. Romaniello, M. Raupach, D.G. Skachkov, J.G. Snijders, C.J.O. Verzijl, J.A. Celis Gil, J. M. Thijssen, G. Wiesenekker, T. Ziegler., BAND201*, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com

ReaxFF模块:应引用如下文献,并说明软件的版本号:

  • A.C.T. van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, ReaxFF: A reactive force field for hydrocarbons, Journal of Physical Chemistry A 105, 9396-9409 (2001)
  • Chenoweth, A.C.T. van Duin, and W.A. Goddard, ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation, Journal of Physical Chemistry A 112, 1040-1053 (2008)
  • ReaxFF 2019.3, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com Optionally, you may add the following list of authors and contributors: A.C.T. van Duin, W.A. Goddard, M.M. Islam, H. van Schoot, T. Trnka, A.L. Yakovlev

Monte-Carlo force-field optimizer

COSMO-RS模块

  • C.C. Pye, T. Ziegler, E. van Lenthe, J.N. Louwen, An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package. Part II. COSMO for real solvents, Can. J. Chem. 87, 790 (2009)
  • J.N. Louwen, C.C. Pye, E. van Lenthe, E.S. McGarrity, R. Xiong, S.I. Sandler, R.I. Burnett, ADF2017 COSMO-RS, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL: http://www.scm.com

如果使用了COSMO-SAC 2013还需要引用:

  • R. Xiong, S.I. Sandler, R.I. Burnett, An improvement to COSMO-SAC for predicting thermodynamic properties, Ind. Eng. Chem. Res. 53, 8265 (2014)

其他模块,详见各个模块手册对引用文献的要求。

详细功能的引用

除一般性引用之外,如果使用了软件的特征功能,则应将这些特征功能进行引用,详见手册(例如ADF2016.101/Doc/html/ADF/index.html)中各个模块对引用文献的要求。

ADF模块

例如对基组,应该引用如下文献:

  • E. van Lenthe and E.J. Baerends, Optimized Slater-type basis sets for the elements 1-118, Journal of Computational Chemistry 24, 1142 (2003)

ReaxFF模块 (MCFFOptimizer)功能应引用

  • E. Iype, M. Huetter, A.P.J. Jansen, S.V. Nedea, C.C.M. Rindt, Parameterization of a Reactive Force Field Using a Monte Carlo Algorithm, J. Comp. Chem. 34, 1143-1154 (2013)

每个力场也应引用该力场对应的文献。力场文件(例如ADF2016.101\atomicdata\ForceFields\ReaxFF\CHONSSiGe.ff)可以用写字板打开,第一行即为发布该力场的文献。

adf/正确引用adf.txt · 最后更改: 2020/09/04 09:46 由 liu.jun

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