Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations

Aviat, Félix; Levitt, Antoine; Stamm, Benjamin; Maday, Yvon; Ren, Pengyu; Ponder, Jay W.; Lagardère, Louis (Corresponding author); Piquemal, Jean-Philip (Corresponding author)

Washington, DC (2017) [Journal Article]

Journal of chemical theory and computation
Volume: 13
Issue: 1
Page(s): 180-190