TY - JOUR A1 - Wang, Han A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - Linear response theory and optimal control for a molecular system under nonequilibrium conditions JF - Molecular Physics Y1 - 2013 UR - http://publications.imp.fu-berlin.de/1297/ U6 - https://doi.org/10.1080/00268976.2013.844370 VL - 111 SP - 3555 EP - 3564 ER - TY - JOUR A1 - Wang, Han A1 - Hartmann, Carsten A1 - Schütte, Christof A1 - Site, Luigi Delle T1 - Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique JF - Phys. Rev. X Y1 - 2013 U6 - https://doi.org/10.1103/PhysRevX.3.011018 VL - 3 SP - 011018 ER - TY - GEN A1 - Wang, Han A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - Linear response theory and optimal control for a molecular system under nonequilibrium conditions N2 - In this paper, we propose a straightforward generalization of linear response theory to systems in nonequilibrium that are subject to nonequilibrium driving. We briefly revisit the standard linear response result for equilibrium systems, where we consider Langevin dynamics as a special case, and then give an alternative derivation using a change-of-measure argument that does not rely on any stationarity or reversibility assumption. This procedure moreover easily enables us to calculate the second order correction to the linear response formula (which may or may not be useful in practice). Furthermore, we outline how the novel nonequilibirum linear response formula can be used to compute optimal controls of molecular systems for cases in which one wants to steer the system to maximize a certain target expectation value. We illustrate our approach with simple numerical examples. T3 - ZIB-Report - 13-33 KW - nonequilibrium molecular dynamics KW - linear response KW - Girsanov transformation KW - stochastic control Y1 - 2013 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-18944 ER -