A diffusional bimolecular propensity function
We derive an explicit formula for the propensity function (stochastic reaction rate) of a generic bimolecular chemical reaction in which the reactant molecules move about by diffusion, as solute molec...
We derive an explicit formula for the propensity function (stochastic reaction rate) of a generic bimolecular chemical reaction in which the reactant molecules move about by diffusion, as solute molec...
Effective interaction between large colloidal particles immersed in a bidisperse suspension of short-ranged attractive colloids
The effective force between two large hard spheres mimicking lyophobic colloids (solute) immersed in an asymmetric two-component mixture of smaller particles (solvents), interacting via Baxter's stick...
The effective force between two large hard spheres mimicking lyophobic colloids (solute) immersed in an asymmetric two-component mixture of smaller particles (solvents), interacting via Baxter's stick...
A pseudospectral method for optimal control of open quantum systems
J. Chem. Phys. 131, 164110 (2009); doi:10.1063/1.3253796
Published 28 October 2009
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In this paper, we present a unified computational method based on pseudospectral approximations for the design of optimal pulse sequences in open quantum systems. The proposed method transforms the problem of optimal pulse design, which is formulated as a continuous-time optimal control problem, to a finite-dimensional constrained nonlinear programming problem. This resulting optimization problem can then be solved using existing numerical optimization suites. We apply the Legendre pseudospectral method to a series of optimal control problems on open quantum systems that arise in nuclear magnetic resonance spectroscopy in liquids. These problems have been well studied in previous literature and analytical optimal controls have been found. We find an excellent agreement between the maximum transfer efficiency produced by our computational method and the analytical expressions. Moreover, our method permits us to extend the analysis and address practical concerns, including smoothing discontinuous controls as well as deriving minimum-energy and time-optimal controls. The method is not restricted to the systems studied in this article and is applicable to optimal manipulation of both closed and open quantum systems.
©2009 American Institute of Physics
| History: | Received 31 July 2009; accepted 2 October 2009; published 28 October 2009 |
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http://link.aip.org/link/?JCPSA6/131/164110/1 |
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