New in ADF2008: Ultrafast Bader AIM atomic property calculations

The ADF2008 release of ADF will contain for the first time an option to calculate atomic charges and other properties according to Prof. Bader’s Quantum Theory of Atoms In Molecules (QTAIM, or simply AIM).

Using a grid-based method, ultrafast calculations of Bader atomic properties (charge, electrostatic moments, energies, etc.) of molecules with hundreds of atoms are now possible [1-3]. A calculation with ADF in parallel on 32 processors took less than 5 additional minutes for a 294-atom carbon nanotube [2]. These benchmark calculations might indicate that calculation of important atomic properties (like charges and electrostatic moments) for modeling non-covalent interactions in biosystems could be precisely computed from first-principles methods [2-3].

[1] J. I. Rodriguez et al. J. Comput. Chem. (accepted).
[2] J. I. Rodriguez, R. F. W. Bader, C. Bo, and coworkers, in preparation.
[3] J. I. Rodriguez, R. F. W. Bader, P. W. Ayers, A. Goetz, and coworkers, in preparation.

Calculating atomic charge for a 294-atom nanotube adds less than 5 minutes to the CPU time in ADF2008. Calculation performed on an 8-node, 32-core Linux cluster.