Bader Charge Analysis – A tool for performing Bader analysis of assigning electron density of molecules and solids to individual atoms. | MateriApps – A Portal Site of Materials Science Simulation

GNU GPL v.3

Availability	Unix/Linux上で要コンパイル MacOS、Linux用のバイナリ有り
Core Developers	Andri Arnaldsson, Wenjie Tang, Sam Chill, Wenrui Chai, and Graeme Henkelman
Related App	Gaussian VASP
Document	W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Condens. Matter 21, 084204 (2009). E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman An improved grid-based algorithm for Bader charge allocation, J. Comp. Chem. 28, 899-908 (2007). G. Henkelman, A. Arnaldsson, and H. Jónsson, A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36, 354-360 (2006). M. Yu and D. R. Trinkle, Accurate and efficient algorithm for Bader charge integration, J. Chem. Phys. 134, 064111 (2011).