Related papers: A fast algorithm of coexisting phases compositions…
We have obtained an exact expression for the phase-space volume corresponding to a microcanonical ensemble of systems under center of mass, total linear and angular momenta conservation constraints, and arbitrary constraints on the…
We provide a remarkably simple algorithm to compute all (at most four) common tangents of two disjoint simple polygons. Given each polygon as a read-only array of its corners in cyclic order, the algorithm runs in linear time and constant…
The PHASEGO package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
Modular composition is the problem of computing the composition of two univariate polynomials modulo a third one. For a long time, the fastest algebraic algorithm for this problem was that of Brent and Kung (1978). Recently, we improved…
We construct a simple two-phase equation of state intended to resemble that of compressed baryon-rich matter and then introduce a gradient term in the compressional energy density to take account of fintie-range effects in non-uniform…
We propose in this paper the Wavelet-based Edge Multiscale Parareal (WEMP) Algorithm to efficiently solve parabolic equations with heterogeneous coefficients. This algorithm combines the advantages of multiscale methods that can deal with…
This paper presents a general theory and isogeometric finite element implementation for studying mass conserving phase transitions on deforming surfaces. The mathematical problem is governed by two coupled fourth-order nonlinear partial…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
The Poisson-Nernst-Planck (PNP) equations are one of the most effective model for describing electrostatic interactions and diffusion processes in ion solution systems, and have been widely used in the numerical simulations of biological…
We present a computationally efficient (time-domain) multipolar waveform model for quasi-circular spin-aligned compact binary coalescences. The model combines the advantages of the numerical-relativity informed, effective-one-body (EOB)…
The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…
$T, p$ flash calculations determine the correct number of phases at phase equilibrium and their compositions for fixed temperature and pressure. They are essential for chemical process simulation and optimization. The convex envelope method…
The multivariate probit is popular for modeling correlated binary data, with an attractive balance of flexibility and simplicity. However, considerable challenges remain in computation and in devising a clear statistical framework. Interest…
Aim of this paper is to extend the continuous dependence estimates proved in \cite{JK1} to quasi-monotone systems of fully nonlinear second-order parabolic equations. As by-product of these estimates, we get an H\"older estimate for bounded…
We survey the portfolio of computational strategies available for tackling the generic problems of phase behavior - free-energy-estimation and coexistence-curve mapping.
Obtaining a thermodynamically accurate phase diagram through numerical calculations is a computationally expensive problem that is crucially important to understanding the complex phenomena of solid state physics, such as superconductivity.…
We describe an efficient algorithm for computing the matrix vector products that appear in the numerical resolution of boundary integral equations in 2 space dimension. This work is an extension of the so-called Sparse Cardinal Sine…
This paper is concerned with quantitative homogenization of second-order parabolic systems with periodic coefficients varying rapidly in space and time, in different scales. We obtain large-scale interior and boundary Lipschitz estimates as…
We give an approximate algorithm of computing holonomic systems of linear differential equations for definite integrals with parameters. We show that this algorithm gives a correct answer in finite steps, but we have no general stopping…