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We present megas, a new software tool that improves the simulation of the Micromegas gas detectors. Our tool offers the possibility to configure multiple arrangements with one or more layers of MM detectors. A series of simple commands can…
This paper presents the design of InterPSS simulation engine, including its object model, open software architecture, and software development process. Several advanced applications, including an integrated transmission and distribution…
GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest…
We have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long…
An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with 10$^8$ atoms or 100-nm-scale materials. The mathematical foundation is generalized shifted linear equations…
Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
The present paper gives a review of our recent progress and latest results for novel linear-algebraic algorithms and its application to large-scale quantum material simulations or electronic structure calculations. The algorithms are…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
XMDS2 is a cross-platform, GPL-licensed, open source package for numerically integrating initial value problems that range from a single ordinary differential equation up to systems of coupled stochastic partial differential equations. The…
The real-space Green's function code FEFF has been extensively developed and used for calculations of x-ray and related spectra, including x-ray absorption (XAS), x-ray emission (XES), inelastic x-ray scattering, and electron energy loss…
We present the GLoBES (``General Long Baseline Experiment Simulator'') software package, which allows the simulation of long-baseline and reactor neutrino oscillation experiments. One part of the software is the abstract experiment…
An efficient systematic procedure is provided for symbolic computation of Lie groups of equivalence transformations and generalized equivalence transformations of systems of differential equations that contain arbitrary elements (arbitrary…
Energy system optimization models (ESOMs) should be used in an interactive way to uncover knife-edge solutions, explore alternative system configurations, and suggest different ways to achieve policy objectives under conditions of deep…
Increasing resolution and coverage of astrophysical and climate data necessitates increasingly sophisticated models, often pushing the limits of computational feasibility. While emulation methods can reduce calculation costs, the neural…
Within the MNPBEM toolbox, we show how to simulate electron energy loss spectroscopy (EELS) of plasmonic nanoparticles using a boundary element method approach. The methodology underlying our approach closely follows the concepts developed…
Extended Self-Similarity (ESS) is a widely used tool for uncovering universal power-law scaling in systems dominated by nonlinear interactions. This work demonstrates that ESS scaling can also emerge in a system governed by purely linear…
We describe AMUSE, the Astrophysical Multipurpose Software Environment, a programming framework designed to manage multi-scale, multi-physics simulations in a hierarchical, extensible, and internally consistent way. Constructed as a…
Electrochemistry is the underlying mechanism in a variety of energy conversion and storage systems, and it is well known that the composition, structure, and properties of electrochemical materials near active interfaces often deviates…
The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump-probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation…