Related papers: The ALPS project: open source software for strongl…
We present an algebraic framework for interacting extended quantum systems to study complex phenomena characterized by the coexistence and competition of different states of matter. We start by showing how to connect different…
The lattice Boltzmann method (LBM) has emerged as a prominent technique for solving fluid dynamics problems due to its algorithmic potential for computational scalability. We introduce XLB library, a Python-based differentiable LBM library…
The current work presents a novel COllaborative Open-source Lattice Boltzmann Method framework, so-called CooLBM. The computational framework is developed for the simulation of single and multi-component multi-phase problems, along with a…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
As modern software systems continue inexorably to increase in complexity and capability, users have become accustomed to periodic cycles of updating and upgrading to avoid obsolescence -- if at some cost in terms of frustration. In the case…
We propose a scalable quantum-computing architecture based on cold atoms confined to sites of a tight optical lattice. The lattice is placed in a non-uniform magnetic field and the resulting Zeeman sublevels define qubit states. Microwave…
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…
Active Learning (AL) is a family of machine learning (ML) algorithms that predates the current era of artificial intelligence. Unlike traditional approaches that require labeled samples for training, AL iteratively selects unlabeled samples…
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…
The intensive need of atomic data is expanding continuously in a wide variety of applications (e.g. fusion energy and astrophysics, laser-produced, plasma researches, and plasma processing).This paper will introduce our ongoing research…
Molecular and lattice vibrations are able to couple to the spin of electrons and lead to their relaxation and decoherence. Ab initio simulations have played a fundamental role in shaping our understanding of this process but further…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
We introduce ProjectQ, an open source software effort for quantum computing. The first release features a compiler framework capable of targeting various types of hardware, a high-performance simulator with emulation capabilities, and…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…
This paper presents a 2D/3D Free Surface Lattice Boltzmann Method simulation package called LBfoam for the simulation of foaming processes. The model incorporates the essential physics of foaming phenomena: gas diffusion into nucleated…
Since its inception in 1995, LAMMPS has grown to be a world-class molecular dynamics code, with thousands of users, over one million lines of code, and multi-scale simulation capabilities. We discuss how LAMMPS has adapted to the modern…
Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…
Fermions are the building blocks of matter, forming atoms and nuclei, complex materials and neutron stars. Our understanding of many-fermion systems is however limited, as classical computers are often insufficient to handle the intricate…
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…
We discuss recently introduced numerical linked-cluster (NLC) algorithms that allow one to obtain temperature-dependent properties of quantum lattice models, in the thermodynamic limit, from exact diagonalization of finite clusters. We…