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)
Fachzeitschriftenartikel

In: Journal of chemical theory and computation
Band: 13
Heft: 1
Seite(n)/Artikel-Nr.: 180-190

Einrichtungen

• Fachgruppe Mathematik [110000]
• Lehr- und Forschungsgebiet Mathematik, insb. Computational Mathematics [115120]