Re: Reference ???
Posted: Tue Sep 23, 2014 1:08 pm
I'm not picky about references. The original CI-NEB reference is
G. Henkelman, B.P. Uberuaga, and H. Jónsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys. 113, 9901-9904 (2000).
Some optimizer improvements were described here:
D. Sheppard, R. Terrell, and G. Henkelman, Optimization methods for finding minimum energy paths, J. Chem. Phys. 128, 134106 (2008).
G. Henkelman, B.P. Uberuaga, and H. Jónsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys. 113, 9901-9904 (2000).
Some optimizer improvements were described here:
D. Sheppard, R. Terrell, and G. Henkelman, Optimization methods for finding minimum energy paths, J. Chem. Phys. 128, 134106 (2008).