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]
Identifikationsnummern
- DOI: 10.1021/acs.jctc.6b00981
- DOI: 10.18154/RWTH-2017-00613
- RWTH PUBLICATIONS: RWTH-2017-00613