Truncated Conjugated Gradient (TCG): an optimal strategy for the analytical evaluation of the many-body polarization energy and forces in molecular simulations
Aviat, Felix, Levitt, Antoine, Stamm, Benjamin, Maday, Yvon, Ren, Pengyu, Ponder, Jay William, Lagardère, Louis, Piquemal, Jean-PhilipLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.6b00981
Date:
November, 2016
File:
PDF, 4.15 MB
english, 2016