Accurate and efficient algorithm for Bader charge integration
作者： Dallas R. Trinkle , Min Yu
DOI: 10.1063/1.3553716
关键词:
摘要: We propose an efficient, accurate method to integrate the basins of attraction of a smooth function defined on a general discrete grid and apply it to the Bader charge partitioning for the …
arxiv.org
scitation.org
sci-hub.st 参考文章(18)
Georges Voronoi, Nouvelles applications des paramètres continus à la théorie des formes quadratiques. Premier mémoire. Sur quelques propriétés des formes quadratiques positives parfaites. Journal für die reine und angewandte Mathematik (Crelles Journal). ,vol. 1908, pp. 97- 102 ,(1908) , 10.1515/CRLL.1908.133.97
F Richard, R Bader, Atoms in molecules : a quantum theory Clarendon Press. ,(1990)
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Blas P. Uberuaga, Enrique R. Batista, Hannes Jónsson, Elastic sheet method for identifying atoms in molecules The Journal of Chemical Physics. ,vol. 111, pp. 10664- 10669 ,(1999) , 10.1063/1.480420
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Ulrike Diebold, The surface science of titanium dioxide Surface Science Reports. ,vol. 48, pp. 53- 229 ,(2003) , 10.1016/S0167-5729(02)00100-0
F W Biegler-Konig, T Tung Nguyen-Dang, Y Tal, R F W Bader, A J Duke, Calculation of the average properties of atoms in molecules Journal of Physics B. ,vol. 14, pp. 2739- 2751 ,(1981) , 10.1088/0022-3700/14/16/004
Nathaniel O. J. Malcolm, Paul L. A. Popelier, An algorithm to delineate and integrate topological basins in a three-dimensional quantum mechanical density function. Journal of Computational Chemistry. ,vol. 24, pp. 1276- 1282 ,(2003) , 10.1002/JCC.10250
Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson, A fast and robust algorithm for Bader decomposition of charge density Computational Materials Science. ,vol. 36, pp. 354- 360 ,(2006) , 10.1016/J.COMMATSCI.2005.04.010