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Probabilistic interpretation and random walk on spheres algorithms for the Poisson-Boltzmann equation in molecular dynamics

Mireille Bossy, Nicolas Champagnat, Sylvain Maire, Denis Talay (2010)

ESAIM: Mathematical Modelling and Numerical Analysis

Motivated by the development of efficient Monte Carlo methods for PDE models in molecular dynamics, we establish a new probabilistic interpretation of a family of divergence form operators with discontinuous coefficients at the interface of two open subsets of d . This family of operators includes the case of the linearized Poisson-Boltzmann equation used to compute the electrostatic free energy of a molecule. More precisely, we explicitly construct a Markov process whose infinitesimal generator...

Quantum detailed balance conditions with time reversal: the finite-dimensional case

Franco Fagnola, Veronica Umanità (2011)

Banach Center Publications

We classify generators of quantum Markov semigroups on (h), with h finite-dimensional and with a faithful normal invariant state ρ satisfying the standard quantum detailed balance condition with an anti-unitary time reversal θ commuting with ρ, namely t r ( ρ 1 / 2 x ρ t 1 / 2 ( y ) ) = t r ( ρ 1 / 2 θ y * θ ρ t 1 / 2 ( θ x * θ ) ) for all x,y ∈ and t ≥ 0. Our results also show that it is possible to find a standard form for the operators in the Lindblad representation of the generators extending the standard form of generators of quantum Markov semigroups satisfying the usual...

Quantum interfaces

Bruno Nachtergaele (1998)

Banach Center Publications

We review recent results on interface states in quantum statistical mechanics.

Quasi-polynomial mixing of the 2D stochastic Ising model with “plus” boundary up to criticality

Eyal Lubetzky, Fabio Martinelli, Allan Sly, Fabio Lucio Toninelli (2013)

Journal of the European Mathematical Society

We considerably improve upon the recent result of [37] on the mixing time of Glauber dynamics for the 2D Ising model in a box of side L at low temperature and with random boundary conditions whose distribution P stochastically dominates the extremal plus phase. An important special case is when P is concentrated on the homogeneous all-plus configuration, where the mixing time T M I X is conjectured to be polynomial in L . In [37] it was shown that for a large enough inverse-temperature β and any ϵ > 0 there...

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