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Linear response theory and optimal control for a molecular system under non-equilibrium conditions.

Authors :
Wang, Han
Hartmann, Carsten
Schütte, Christof
Source :
Molecular Physics. Dec2013, Vol. 111 Issue 22/23, p3555-3564. 10p.
Publication Year :
2013

Abstract

In this paper, we propose a straightforward generalisation of the linear response theory on a finite time-horizon to systems in non-equilibrium that are subject to external forcing. 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 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 non-equilibrium linear response formula can be used to compute optimal controls of molecular systems for cases in which one wants to steer the system to maximise a certain target expectation value. We illustrate our approach with simple numerical examples. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00268976
Volume :
111
Issue :
22/23
Database :
Academic Search Index
Journal :
Molecular Physics
Publication Type :
Academic Journal
Accession number :
92578375
Full Text :
https://doi.org/10.1080/00268976.2013.844370