Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations
Washington, DC (2017) [Journal Article]
Journal of chemical theory and computation
Volume: 13
Issue: 1
Page(s): 180-190
Authors
Selected Authors
Aviat, Félix
Levitt, Antoine
Stamm, Benjamin
Maday, Yvon
Ren, Pengyu
Other Authors
Ponder, Jay W.
Lagardère, Louis
Piquemal, Jean-Philip
Identifier
- DOI: 10.1021/acs.jctc.6b00981
- REPORT NUMBER: RWTH-2017-00613