Improved grid-based algorithm for Bader charge allocation. Export

@article{citeulike:1321837, abstract = {An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted by the theory of Atoms in Molecules. The CPU time required by the improved algorithm to perform the Bader analysis scales linearly with the number of interatomic surfaces in the system. The new algorithm corrects systematic deviations from the true Bader surface, calculated by the original method and also does not require explicit representation of the interatomic surfaces, resulting in a more robust method of partitioning charge density among atoms in the system. Applications of the method to some small systems are given and it is further demonstrated how the method can be used to define an energy per atom in ab initio calculations.}, address = {Department of Mathematical Sciences, Loughborough University, Loughborough LE11 3TU, United Kingdom. e.sanville@lboro.ac.uk}, author = {Sanville, E. and Kenny, S. D. and Smith, R. and Henkelman, G.}, citeulike-article-id = {1321837}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.20575}, citeulike-linkout-1 = {http://view.ncbi.nlm.nih.gov/pubmed/17238168}, citeulike-linkout-2 = {http://www.hubmed.org/display.cgi?uids=17238168}, citeulike-linkout-3 = {http://www.scopus.com/record/display.url?view=extended&origin=resultslist&eid=2-s2.0-33947658923}, day = {15}, doi = {10.1002/jcc.20575}, issn = {0192-8651}, journal = {J Comput Chem}, keywords = {bader, charge}, month = {April}, number = {5}, pages = {899--908}, posted-at = {2007-05-23 16:55:50}, priority = {2}, title = {Improved grid-based algorithm for Bader charge allocation.}, url = {http://dx.doi.org/10.1002/jcc.20575}, volume = {28}, year = {2007} }

TY - JOUR ID - citeulike:1321837 L3 - citeulike-article-id:1321837 N2 - An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted by the theory of Atoms in Molecules. The CPU time required by the improved algorithm to perform the Bader analysis scales linearly with the number of interatomic surfaces in the system. The new algorithm corrects systematic deviations from the true Bader surface, calculated by the original method and also does not require explicit representation of the interatomic surfaces, resulting in a more robust method of partitioning charge density among atoms in the system. Applications of the method to some small systems are given and it is further demonstrated how the method can be used to define an energy per atom in ab initio calculations. IS - 5 JF - J Comput Chem SN - 0192-8651 AD - Department of Mathematical Sciences, Loughborough University, Loughborough LE11 3TU, United Kingdom. e.sanville@lboro.ac.uk EP - 908 TI - Improved grid-based algorithm for Bader charge allocation. VL - 28 SP - 899 KW - bader KW - charge AU - Sanville, E AU - Kenny, SD AU - Smith, R AU - Henkelman, G PY - 2007/04/15/ UR - http://dx.doi.org/10.1002/jcc.20575 ER -