Similation of rare-events review

A recent review on rare event similation both from stochastic and Hamiltonian dynamics point of view is presented by French group [ article ].

Fokker-Planck Equation with logarithmic potential

Israeli group recently shown exact solution of Fokker-Planck equation with 1D logarithmic potential [ article ]. Group explicitly construct probability density function of diffusing particle in a potential, a ln x, a >0.

Coarse grained Molecular Modelling and Information Loss

Tracking atomistic details in molecular simulations generates a lot of data and reveals a lot of statistical and thermodynamic properties of system under study. Due to large system sizes and time scales in a realistic molecular system, current atomistic simulations needs to cover up to 10-12 orders of magnitude computation time or system size compare to what current computers can tackle. A coarser representation of molecular system is usually employed to reduce the spatial and time scales, proportionally computation time. Fine details of the system is removed and
effective interactions or physical characteristics are introduced instead.(See a review by Pep Espanol Statistical Mechanics of Coarse Graining).

An important problem of information loss in this coarse graining procedure is recently investigated by using relative entropy approach, where entropy of reduce system compared to detailed system by a group in California [link].

A similar effort in this direction to model water (see my short blog as well [link])
is developed by Van gunsteren group coarse graining polarizable water [link].

Random Walk in Confined Diffusion

A recent work explores a theory of random walk in Confined environment [link].

Quantum Monte Carlo: Fast force computation

A recent article [doi] by Italian group proposes usage of algorithmic differentiation for force computations appeared in Quantum Monte Carlo technique.

Pair potentials are not that bad: Water & Silica

One of the challenges in modeling water or silica is the figure out correct description of inter-atomic potential. Usually used models for water in-cooperate 3-body interactions and charges, B.Guillot has a review on the subject [doi]. However there are attempts to use only pair potential for water [doi], as well as for amorphous silica [doi].