TY - JOUR
T1 - Second-order integrators for Langevin equations with holonomic constraints
AU - Vanden-Eijnden, Eric
AU - Ciccotti, Giovanni
N1 - Funding Information:
We thank Christof Schütte, Tony Lelièvre and Luca Maragliano for useful discussions. E. V.-E. is partially supported by NSF Grants DMS02-09959 and DMS02-39625, and by ONR grant N00014-04-1-0565.
PY - 2006/9/29
Y1 - 2006/9/29
N2 - We propose a numerical scheme for the integration of the Langevin equation which is second-order accurate. More importantly, we indicate how to generalize this scheme to situations where holonomic constraints are added and show that the resulting scheme remains second-order accurate.
AB - We propose a numerical scheme for the integration of the Langevin equation which is second-order accurate. More importantly, we indicate how to generalize this scheme to situations where holonomic constraints are added and show that the resulting scheme remains second-order accurate.
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U2 - 10.1016/j.cplett.2006.07.086
DO - 10.1016/j.cplett.2006.07.086
M3 - Article
AN - SCOPUS:33748419763
SN - 0009-2614
VL - 429
SP - 310
EP - 316
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -