Related papers: Recent developments in the PySCF program package
The use of Digital Twins is set to transform the manufacturing sector by aiding monitoring and real-time decision making. For several applications in this sector, the system to be modeled consists of a mix of discrete-event and continuous…
We present ByzFL, an open-source Python library for developing and benchmarking robust federated learning (FL) algorithms. ByzFL provides a unified and extensible framework that includes implementations of state-of-the-art robust…
Here, we review the basic concepts and applications of the phase-field-crystal (PFC) method, which is one of the latest simulation methodologies in materials science for problems, where atomic- and microscales are tightly coupled. The PFC…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
There are a number of different phenomena in the early universe that have to be studied numerically with lattice simulations. This paper presents a graphics processing unit (GPU) accelerated Python program called PyCOOL that solves the…
We present PyWolf, an open-source software capable of performing numerical simulations of partially coherent light propagation from two-dimensional light sources. PyWolf computes the evolution of a user-defined cross-spectral density…
We present the Foundational Cryptography Framework (FCF) for developing and checking complete proofs of security for cryptographic schemes within a proof assistant. This is a general-purpose framework that is capable of modeling and…
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
We present \code{phaser}, an open-source Python package that provides a unified interface to both conventional and gradient descent-based ptychographic algorithms. Features such as mixed-state probe, probe position correction, and…
Major advancements in fields as diverse as biology and quantum computing have relied on a multitude of microscopic techniques. All optical, electron and scanning probe microscopy advanced with new detector technologies and integration of…
Machine learning has been revolutionizing our world over the last few years and is also increasingly exploited in several areas of physics, including quantum dynamics and control.The need for a framework that brings together machine…
Realistic simulation of dynamic scenes requires accurately capturing diverse material properties and modeling complex object interactions grounded in physical principles. However, existing methods are constrained to basic material types…
partycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and unsupervised exploration of the system's…
Quantum Computing (QC) refers to an emerging paradigm that inherits and builds with the concepts and phenomena of Quantum Mechanic (QM) with the significant potential to unlock a remarkable opportunity to solve complex and computationally…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
In recent years, the concept of kirigami has been used in creating deployable structures for various scientific and technological applications. While high-fidelity Finite Element Analysis (FEA) is the standard for analyzing stress…
Physical Reservoir Computing (PRC) leverages the intrinsic nonlinear dynamics of physical substrates, mechanical, optical, spintronic, and beyond, as fixed computational reservoirs, offering a compelling paradigm for energy-efficient and…
pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based design using computational docking. It provides a simple and uniform interface that is agnostic to the backend docking engine with which to…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…