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We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...
A key challenge across many disciplines is to extract meaningful information from data which is often obscured by noise. These datasets are typically represented as large matrices. Given the current trend of ever-increasing data volumes, with datasets grow ...
Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...
Using the corner-transfer matrix renormalization group to contract the tensor network that describes its partition function, we investigate the nature of the phase transitions of the hard-square model, one of the exactly solved models of statistical physic ...
Over the last two decades, many technological and scientific discoveries, ranging from the development of materials for energy conversion and storage through the design of new drugs, have been accelerated by the use of preliminary in silico experiments, to ...
Starting from our big universe to the microscopic world, phase transitions play an important role in nature. Just after the Big Bang our universe experienced multiple phase transitions, from high-temperature plasma to the matter we know today.Phase transit ...
Analysis of the temperature- and stimulus-dependent imaging data toward elucidation of the physical transformations is an ubiquitous problem in multiple fields. Here, temperature-induced phase transition in BaTiO3 is explored using the machine learning ana ...
We consider high-dimensional random optimization problems where the dynamical variables are subjected to nonconvex excluded volume constraints. We focus on the case in which the cost function is a simple quadratic cost and the excluded volume constraints a ...
We study elastic ribbons subject to large, tensile pre-stress confined to a central region within the cross-section. These ribbons can buckle spontaneously to form helical shapes, featuring regions of alternating chirality (phases) that are separated by so ...
We propose a novel method for drift estimation of multiscale diffusion processes when a sequence of discrete observations is given. For the Langevin dynamics in a two-scale potential, our approach relies on the eigenvalues and the eigenfunctions of the hom ...