Related papers: FreeBird.jl: An Extensible Toolbox for Simulating …
We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…
We further develop a recently introduced phase-field model of rapid alloy solidification [Ji et al., PRL 2023]. This model utilizes enhanced solute diffusivity within the spatially diffuse interface region to quantitatively capture solute…
The classical phase-field modeling approaches for multiphase problems represent each phase using a regularized characteristic function, which necessarily introduces a simplex constraint for the phase-field variables. Additionally, the…
We study the global influence of curvature on the free energy landscape of two-dimensional binary mixtures confined on closed surfaces. Starting from a generic effective free energy, constructed on the basis of symmetry considerations and…
In this work, we first propose a diffuse interface model for simulating N phase flows with solid liquid phase change. In this model, a phase field approach is adopted to capture multiphase fluid interfaces, and an enthalpy based formulation…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
Analog Quantum Computers are promising tools for improving performance on applications such as modeling behavior of quantum materials, providing fast heuristic solutions to optimization problems, and simulating quantum systems. Due to the…
Agent based modelling is a simulation method in which autonomous agents interact with their environment and one another, given a predefined set of rules. It is an integral method for modelling and simulating complex systems, such as…
We introduce an efficient open-source python package for the inverse design of three-dimensional photonic nanostructures using the Finite-Difference Time-Domain (FDTD) method. Leveraging a flexible reverse-mode automatic differentiation…
Insects and hummingbirds exhibit extraordinary flight capabilities and can simultaneously master seemingly conflicting goals: stable hovering and aggressive maneuvering, unmatched by small scale man-made vehicles. Flapping Wing Micro Air…
We present Gridap, a new scientific software library for the numerical approximation of partial differential equations (PDEs) using grid-based approximations. Gridap is an open-source software project exclusively written in the Julia…
Differentiating through constrained optimization problems is increasingly central to learning, control, and large-scale decision-making systems, yet practical integration remains challenging due to solver specialization and interface…
SystemC-based virtual prototypes have emerged as widely adopted tools to test software ahead of hardware availability, reducing the time-to-market and improving software reliability. Recently, fuzzing has become a popular method for…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
The extended Hubbard model on a two-dimensional lattice captures key physical phenomena, but is challenging to simulate due to the presence of long-range interactions. In this work, we present an efficient quantum algorithm for simulating…
Federated Learning (FL) presents a robust paradigm for privacy-preserving, decentralized machine learning. However, a significant gap persists between the theoretical design of FL algorithms and their practical performance, largely because…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
Concept blending is a promising yet underexplored area in generative models. While recent approaches, such as embedding mixing and latent modification based on structural sketches, have been proposed, they often suffer from incompatible…
We extend the chemical-potential-based free-energy lattice Boltzmann (LB) model of Li et al. [Phys. Rev. E 103, 013304 (2021)] by integrating generalized equilibria, originally formulated for the color-gradient LB model using sixth-order…
MultiPrecisionArrays.jl is a Julia package. This package provides data structures and solvers for several variants of iterative refinement. It will become much more useful when half precision (aka Float16) is fully supported in LAPACK/BLAS.…