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Quantum circuits constructed from Josephson junctions and superconducting electronics are key to many quantum computing and quantum optics applications. Designing these circuits involves calculating the Hamiltonian describing their quantum…
A numerical method based upon the immersed boundary technique for the fluid-solid coupling and on a soft-sphere approach for solid-solid contact is used to perform direct numerical simulation of the flow-induced motion of a thick bed of…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
DL_MONTE is an open source, general-purpose software package for performing Monte Carlo simulations. It includes a wide variety of force fields and MC techniques, and thus is applicable to a broad range of problems in molecular simulation.…
Quantum transport has far-reaching applications in modern electronics as it enables the control of currents in nanoscale systems such as quantum dots. In this paper we introduce tinie: a state-of-the-art quantum transport simulation…
We present the \texttt{NeuMC} software package, based on \pytorch, aimed at facilitating the research on neural samplers in lattice field theories. Neural samplers based on normalizing flows are becoming increasingly popular in the context…
The paper presents a workflow for fast pore-scale simulation of single-phase flow in tight reservoirs typically characterized by low, multiscale porosity. Multiscale porosity implies that the computational domain contains porous voxels…
Monte Carlo techniques, including MCMC and other methods, are widely used in Bayesian inference to generate sets of samples from a parameter space of interest. The Python GetDist package provides tools for analysing these samples and…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
We present a publicly accessible database designed to aid in the conception, training, demonstration, evaluation, and comparison of reduced-complexity models for fluid mechanics. Availability of high-quality flow data is essential for all…
We are interested in the computational study of shock hydrodynamics, i.e. problems involving compressible solids, liquids, and gases that undergo large deformation. These problems are dynamic and nonlinear and can exhibit complex…
FluidDyn is a project to foster open-science and open-source in the fluid dynamics community. It is thought of as a research project to channel open-source dynamics, methods and tools to do science. We propose a set of Python packages…
Simulations of magnetization dynamics in a multiscale environment enable rapid evaluation of the Landau-Lifshitz-Gilbert equation in a mesoscopic sample with nanoscopic accuracy in areas where such accuracy is required. We have developed a…
The computation of damping rates of an oscillating fluid with a free surface in which viscosity is small and surface tension high is numerically challenging. A typical application requiring such computation is drop-on-demand (DoD)…
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive…
Learning the physical simulation on large-scale meshes with flat Graph Neural Networks (GNNs) and stacking Message Passings (MPs) is challenging due to the scaling complexity w.r.t. the number of nodes and over-smoothing. There has been…
In this paper, we present a residual-driven multiscale method for simulating Darcy flow in perforated domains, where complex geometries and highly heterogeneous permeability make direct simulations computationally expensive. To address…
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…
We present our open-source Python module Commics for the study of the magnetization dynamics in ferromagnetic materials via micromagnetic simulations. It implements state-of-the-art unconditionally convergent finite element methods for the…
We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense…