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Calibration of large-scale differential equation models to observational or experimental data is a widespread challenge throughout applied sciences and engineering. A crucial bottleneck in state-of-the art calibration methods is the…
NIFTy, "Numerical Information Field Theory", is a software framework designed to ease the development and implementation of field inference algorithms. Field equations are formulated independently of the underlying spatial geometry allowing…
Optimization time integrators are effective at solving complex multi-physics problems including deformable solids with non-linear material models, contact with friction, strain limiting, etc. For challenging problems, Newton-type optimizers…
Harnessing modern parallel computing resources to achieve complex multi-physics simulations is a daunting task. The Multiphysics Object Oriented Simulation Environment (MOOSE) aims to enable such development by providing simplified…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
To increase performance and efficiency, systems use FPGAs as reconfigurable accelerators. A key challenge in designing these systems is partitioning computation between processors and an FPGA. An appropriate division of labor may be…
Performant numerical solving of differential equations is required for large-scale scientific modeling. In this manuscript we focus on two questions: (1) how can researchers empirically verify theoretical advances and consistently compare…
Domain-specific high-productivity environments are playing an increasingly important role in scientific computing due to the levels of abstraction and automation they provide. In this paper we introduce Devito, an open-source…
We describe a neural-based method for generating exact or approximate solutions to differential equations in the form of mathematical expressions. Unlike other neural methods, our system returns symbolic expressions that can be interpreted…
Semiclassical approximations for quantum dynamic simulations in complex chemical systems range from rigorously accurate methods that are computationally expensive to methods that exhibit near-classical scaling with system size but are…
We present the derivation, implementation, and analysis of a multiresolution adaptive grid framework for numerical simulations on octree-based 3D block-structured collocated grids with distributed computational architectures. Our approach…
Over the past few years, robotics simulators have largely improved in efficiency and scalability, enabling them to generate years of simulated data in a few hours. Yet, efficiently and accurately computing the simulation derivatives remains…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
Simulations based on particle methods, such as Smoothed Particle Hydrodynamics (SPH), are known to be computationally demanding. While such methods have for long been executed in parallel on multi-core CPUs, in recent years the increasing…
FleCSPH is a smoothed particle hydrodynamics simulation tool, based on the compile-time configurable framework FleCSI. The asynchronous distributed tree topology combined with a fast multipole method allows FleCSPH to efficiently compute…
The purpose of this paper is to show how existing scientific software can be parallelized using a separate thin layer of Python code where all parallel communication is implemented. We provide specific examples on such layers of code, and…
Many biological and physical systems exhibit behaviour at multiple spatial, temporal or population scales. Multiscale processes provide challenges when they are to be simulated using numerical techniques. While coarser methods such as…
Simulation is an efficient tool in the design and control of power electronic systems. However, quick and accurate simulation of them is still challenging, especially when the system contains a large number of switches and state variables.…
Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the internet. The phonopy and phono3py codes are widely used open…
We present SymPhas 2.0, a major update of the compile-time symbolic algebra simulation framework SymPhas for phase-field and reaction-diffusion models. This release introduces significant expansions and enhancements that enable the…