Related papers: Optimized free energies from bidirectional single-…
We present an approach that extends the theory of targeted free energy perturbation (TFEP) to calculate free energy differences and free energy surfaces at an accurate quantum mechanical level of theory from a cheaper reference potential.…
Biomolecular machines transduce between different forms of energy. These machines make directed progress and increase their speed by consuming free energy, typically in the form of nonequilibrium chemical concentrations. Machine dynamics…
Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involves trajectories conventionally plotted in terms of the relative energy to the initial…
The sensitivity of molecular dynamics on changes in the potential energy function plays an important role in understanding the dynamics and function of complex molecules.We present a method to obtain path ensemble averages of a perturbed…
We present an iterative inverse reinforcement learning algorithm to infer optimal cost functions in continuous spaces. Based on a popular maximum entropy criteria, our approach iteratively finds a weight improvement step and proposes a…
This paper proposes several explicit and implicit multistep frequency response optimized integrators considering first or second order derivative. A prediction-based method aiming at accelerating a novel power system transient simulation…
By quenching into the metastable region of the three-dimensional Ising model, we investigate the paths that the magnetization (energy) takes as a function of time. We accumulate the magnetization (energy) paths into time-dependent…
Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies…
We present a novel way to compute the one-loop ring-improved effective potential numerically, which avoids the spurious appearence of complex expressions and at the same time is free from the renormalization ambiguities of the…
A bivariate ensemble model output statistics (EMOS) technique for the postprocessing of ensemble forecasts of two-dimensional wind vectors is proposed, where the postprocessed probabilistic forecast takes the form of a bivariate normal…
We study the properties of convex functionals which have been proposed for the simulation of charged molecular systems within the Poisson-Boltzmann approximation. We consider the extent to which the functionals reproduce the true…
This paper presents reconstructions of homogeneous targets from the 2D and 3D Fresnel databases by one-step imaging methods based on the computation of topological derivative and topological energy fields. The electromagnetic inverse…
The broad incorporation of microscopic methods is yielding a wealth of information on atomic and mesoscale dynamics of individual atoms, molecules, and particles on surfaces and in open volumes. Analysis of such data necessitates…
We present a unified approach to the problems of reconstruction of large-scale structure distribution in the universe and determination of the underlying power spectrum. These have often been treated as two separate problems and different…
In this paper we study multi-matrix models whose potentials are perturbations of the quadratic potential associated with independent GUE random matrices. More precisely, we compute the free energy and the expectation of the trace of…
We derive analytic formulas to reconstruct particle-averaged quantities from experimental results that suffer from the efficiency loss of particle measurements. These formulas are derived under the assumption that the probabilities of…
In this paper a method of obtaining smooth analytical estimates of probability densities, radial distribution functions and potentials of mean force from sampled data in a statistically controlled fashion is presented. The approach is…
A recently developed method, introduced in Phys. Rev. Lett. 94 (2005) 180403, Phys. Rev. B 72 (2005) 064302, Phys. Lett. A 344 (2005) 84, systematically improved the convergence of generic path integrals for transition amplitudes. This was…
We propose novel ensemble calculation methods for Navier-Stokes equations subject to various initial conditions, forcing terms and viscosity coefficients. We establish the stability of the schemes under a CFL condition involving velocity…
We propose a new approximation scheme to obtain analytic expressions for the bound state energies and eigenfunctions of Yukawa like potentials. The predicted energies are in excellent agreement with the accurate numerical values reported in…