Related papers: Using reweighting and free energy surface interpol…
We reassess the phase diagram of high-pressure solid hydrogen using mean-field and many-body wave function based approaches to determine the nature of phase III of solid hydrogen. To discover the best candidates for phase III, density…
The ground-state phase diagram of the asymmetric Hubbard model is studied in one and two dimensions by a well-controlled numerical method. The method allows to calculate directly the probabilities of particular phases in the approximate…
The density of states (DOS) is a spectral property of materials, which provides fundamental insights on various characteristics of materials. In this paper, we propose a model to predict the DOS by reflecting the nature of DOS: DOS…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of new synthesis methods. However, a…
We present a new approach for predicting stable equilibrium shapes of crystalline islands on flat substrates, as commonly occur through solid-state dewetting of thin films. The new theory is a generalization of the widely used Winterbottom…
Kinetic proofreading mechanisms explain the extraordinary accuracy observed in central biological events in terms of the enhanced specificity of substrate selection networks under a nonequilibrium environment. The nonequilibrium steady…
Within the frame of an effective, coarse-grained hydrophobic-polar protein model, we employ multicanonical Monte Carlo simulations to investigate free-energy landscapes and folding channels of exemplified heteropolymer sequences, which are…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
We describe a method to determine whether a material has isomorphs in its thermodynamic phase diagram. Isomorphs are state points for which various properties are invariant in reduced units. Such materials are commonly identified from…
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Creating amorphous solid states by randomly bonding an ensemble of dense liquid monomers is a common procedure which is applied to create a variety of materials such as epoxy resins, colloidal gels, and vitrimers. The properties of the…
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…
An ordinary state-based peridynamic material model is proposed for single sheet graphene. The model is calibrated using coarse grained molecular dynamics simulations. The coarse graining method allows the dependence of bond force on bond…
Matrix element reweighting is a powerful experimental technique widely employed to maximize the amount of information that can be extracted from a collider data set. We present a procedure that allows to automatically evaluate the weights…
A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…
We present a novel method for the calculation of the energy density of states D(E) for systems described by classical statistical mechanics. The method builds on an extension of a recently proposed strategy that allows the free energy…
We consider the problem of learning linear prediction models with model misspecification bias. In such case, the collinearity among input variables may inflate the error of parameter estimation, resulting in instability of prediction…