We propose a nonequilibrium sampling method for computing free energy profiles along a given reaction coordinate. The method consists of two parts: a controlled Langevin sampler that generates nonequilibrium bridge paths conditioned by the reaction coordinate, and Jarzynski’s formula for reweighting the paths. Our derivation of the equations of motion of the sampler is based on stochastic pertu...

Introduction Lutein is a carotenoid that can be found in dark green and yellow vegetables, fruits and egg yolk. Lutein, like other carotenoids, is an antioxidant. Sources Lutein and a close chemical zeaxanthin are xanthophyll carotenoids found in a wide variety of plant foods, especially dark green leafy vegetables, such as kale, spinach, turnip greens, and collards. Their concentrations in the...

An efficient quantum mechanical approach is formulated to model electron-photon interactions in nanoscale devices. Based on nonequilibrium Green’s function formalism, electron-photon interactions and open boundaries in the nanoscale systems are taken into account in terms of selfenergies. By separating different components in the electron-photon interactions, optical absorption and emission pro...

A general geometrical framework of nonequilibrium thermodynamics is developed. The notion of macroscopically de nable ensembles is developed. The thesis about macroscopically de nable ensembles is suggested. This thesis should play the same role in the nonequilibrium thermodynamics, as the Church-Turing thesis in the theory of computability. The primitive macroscopically de nable ensembles are ...

Title of dissertation: Equilibrium free energies from nonequilibrium simulations: Improving convergence by reducing dissipation Suriyanarayanan Vaikuntanathan, Doctor of Philosophy, 2011 Dissertation directed by: Professor Christopher Jarzynski Department of Chemistry and Biochemistry Institute for Physical Science and Technology The estimation of equilibrium free energy differences is an impor...

We have extended our method of grouping of Feynman diagrams (GFD theory) to study the transversal and longitudinal Greens functions G ⊥ (k) and G (k) in ϕ 4 model below the critical point (T < T c) in presence of an infinitesimal external field. Our method allows a qualitative analysis not cutting the perturbation series. We have shown that the critical behavior of the Greens functions is consi...

Abstract With a scalar potential and bivector potential, the vector field associated with drift of diffusion is decomposed into generalized gradient field, perpendicular to gradient, divergence-free field. We give such decomposition probabilistic interpretation by introducing cycle velocity from bivectorial formalism nonequilibrium thermodynamics. New understandings on mean rates thermodynamic ...