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Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
Recent advancements in quantum computing and quantum-inspired algorithms have sparked renewed interest in binary optimization. These hardware and software innovations promise to revolutionize solution times for complex problems. In this…
Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…
This paper considers an optimization problem for a dynamical system whose evolution depends on a collection of binary decision variables. We develop scalable approximation algorithms with provable suboptimality bounds to provide…
Free energies are fundamental quantities governing phase behavior and thermodynamic stability in polymer systems, yet their accurate computation often requires extensive simulations and post-processing techniques such as the Bennett…
In this paper, we consider the problem of accelerating the numerical simulation of time dependent problems by time domain decomposition. The available algorithms enabling such decompositions present severe efficiency limitations and are an…
The paper extends the formulation of a 2D geometrically exact beam element proposed in our previous paper [1] to curved elastic beams. This formulation is based on equilibrium equations in their integrated form, combined with the kinematic…
Stable computational algorithms for the approximate solution of the Cauchy problem for nonstationary problems are based on implicit time approximations. Computational costs for boundary value problems for systems of coupled multidimensional…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
We propose a new numerical method to compute quasi-equilibrium sequences of general relativistic irrotational binary neutron star systems. It is a good approximation to assume that (1) the binary star system is irrotational, i.e. the…
We study a three-component superfluid Fermi gas in a spherically symmetric harmonic trap using the Bogoliubov-deGennes method. We predict a coexistence phase in which two pairing field order parameters are simultaneously nonzero, in stark…
In this paper we propose a new inexact dual decomposition algorithm for solving separable convex optimization problems. This algorithm is a combination of three techniques: dual Lagrangian decomposition, smoothing and excessive gap. The…
In this paper, we develop an ensemble-based time-stepping algorithm to efficiently find numerical solutions to a group of linear, second-order parabolic partial differential equations (PDEs). Particularly, the PDE models in the group could…
We develop an energy-decreasing algorithm for the finite element approximation of two-dimensional ferronematic equilibrium states. The problem is formulated as the minimization of the harmonic energy of two two-dimensional vector fields,…
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional…
We investigate a system of harmonically coupled identical nonlinear constituents subject to noise in different spatial arrangements. For global coupling we find for infinitely many constituents the coexistence of several ergodic components…
This paper is devoted to the study of source reconstruction algorithms for coupled systems of heat equations, with either constant or spatially dependent coupling terms, where internal measurements are available from a reduced number of…
In this article we consider the numerical modeling and simulation via the phase field approach of two-phase flows of different densities and viscosities in superposed fluid and porous layers. The model consists of the…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
The PC algorithm is the state-of-the-art algorithm for causal structure discovery on observational data. It can be computationally expensive in the worst case due to the conditional independence tests are performed in an…