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Finite-temperature magnetism gives rise to many phenomena in alloy materials, such as magnetic phase transformations, short or medium range order in magnetic alloys, spin waves, critical phenomena, and the magnetocaloric effect. Lattice…

A parallel implementation of coupled spin-lattice dynamics in the LAMMPS molecular dynamics package is presented. The equations of motion for both spin only and coupled spin-lattice dynamics are first reviewed, including a detailed account…

Ordinary differential equation models facilitate the understanding of cellular signal transduction and other biological processes. However, for large and comprehensive models, the computational cost of simulating or calibrating can be…

We present Apertus, a fully open suite of large language models (LLMs) designed to address two systemic shortcomings in today's open model ecosystem: data compliance and multilingual representation. Unlike many prior models that release…

Recently, a novel type of a multiscale simulation, called Relative Resolution (RelRes), was introduced. In a single system, molecules switch their resolution in terms of their relative separation, with near neighbors interacting via…

A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate computations are often too expensive to be ever feasible. Here we…

Existing multi-LLM collaboration systems often encounter scalability challenges when integrating new LLMs and tasks, leading to suboptimal performance. To address this, we propose SMCS, a Scalable Multi-LLM Collaboration System designed to…

We review various changes made in recent years to the software development process of the LAMMPS simulation software package and the software itself. We discuss how those changes have impacted the effort and workflow required to develop and…

We develop holographic quantum simulation techniques to prepare correlated electronic ground states in quantum matrix product state (qMPS) form, using far fewer qubits than the number of orbitals represented. Our approach starts with a…

CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…

Many phenomena occurring in strongly correlated quantum systems still await conclusive explanations. The absence of isolated free quarks in nature is an example. It is attributed to quark confinement, whose origin is not yet understood. The…

Simulation of non-adiabatic dynamics of a quantum system coupled to dissipative environments poses significant challenges. New sophisticated methods are regularly being developed with an eye towards moving to larger systems and more…

Deep Active Learning (DAL) reduces annotation costs by selecting the most informative unlabeled samples during training. As real-world applications become more complex, challenges stemming from distribution shifts (e.g., open-set…

We describe methods to construct digital quantum simulation algorithms for quantum spin systems on a regular lattice with local interactions. In addition to tools such as the Trotter-Suzuki expansion and graph coloring, we also discuss the…

Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…

This paper presents an open-source MATLAB/Simulink physics simulator for rigid-body articulated systems, including manipulators and floating-base robots. Thanks to MATLAB/Simulink features like MATLAB system classes and Simulink function…

We present a major update to QuSpin, SciPostPhys.2.1.003 -- an open-source Python package for exact diagonalization and quantum dynamics of arbitrary boson, fermion and spin many-body systems, supporting the use of various (user-defined)…

We study the functional relationship between quantum control pulses in the idealized case and the pulses in the presence of an unwanted drift. We show that a class of artificial neural networks called LSTM is able to model this functional…

orbitize! is an open-source, object-oriented software package for fitting the orbits of directly-imaged objects. It packages the Orbits for the Impatient (OFTI) algorithm and a parallel-tempered Markov Chain Monte Carlo (MCMC) algorithm…

An open source software package for performing dynamic RMS simulation of small to medium-sized power systems is presented, written entirely in the Python programming language. The main objective is to facilitate fast prototyping of new wide…