相关论文: PyCCE: A Python Package for Cluster Correlation Ex…

The Spinsim python package simulates spin-half and spin-one quantum mechanical systems following a time dependent Shroedinger equation. It makes use of numba.cuda, which is an LLVM (Low Level Virtual Machine) compiler for Nvidia Cuda…

Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…

Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion…

PyCharge is a computational electrodynamics Python simulator that can calculate the electromagnetic fields and potentials generated by moving point charges and can self-consistently simulate dipoles modeled as Lorentz oscillators. To…

Python is a particularly appealing language to carry out data analysis, owing in part to its user-friendly character as well as its access to well maintained and powerful libraries like NumPy and SciPy. Still, for the purpose of analyzing…

In this paper we develop a cluster-variant of the Stochastic Series expansion method (SCSE). For certain systems with longer-range interactions the SCSE is considerably more efficient than the standard implementation of the Stochastic…

We demonstrate that a numerical linked cluster expansion method is a powerful tool to calculate quantum dynamics. We calculate the dynamics of the magnetization and spin correlations in the two-dimensional transverse field Ising and XXZ…

Pairing-based cryptography (PBC) is crucial in modern cryptographic applications. With the rapid advancement of adversarial research and the growing diversity of application requirements, PBC accelerators need regular updates in algorithms,…

PyCPL provides full access to ESO's Common Pipeline Library ( CPL) for astronomical data reduction within a Python environment. Not only does it offer a Python interface to the robust CPL library, but it also lets users and developers fully…

The development of spiking neural network simulation software is a critical component enabling the modeling of neural systems and the development of biologically inspired algorithms. Existing software frameworks support a wide range of…

EasyVitessce is a Python package that turns existing static Scanpy and SpatialData plots into interactive visualizations by virtue of adding a single line of Python code. The package uses Vitessce internally to render interactive plots, and…

We show that numerical linked cluster expansions (NLCEs) based on sufficiently large building blocks allow one to obtain accurate low-temperature results for the thermodynamic properties of spin lattice models with continuous disorder…

We study the dynamical simulation of open quantum spin chain with nearest neighboring coupling, where each spin in the chain is associated with a harmonic bath. This is an extension of our previous work [G. Wang and Z. Cai, J. Chem. Theory…

The Montage image mosaic engine has found wide applicability in astronomy research, integration into processing environments, and is an examplar application for the development of advanced cyber-infrastructure. It is written in C to provide…

Physical reservoir computing (PRC) is a computing framework that harnesses the intrinsic dynamics of physical systems for computation. It offers a promising energy-efficient alternative to traditional von Neumann computing for certain…

The Cloud-Edge continuum enhances application performance by bringing computation closer to data sources. However, it presents considerable challenges in managing resources and determining service placement, as these tasks require…

Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…

We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…

Dynamical decoupling (DD) and bath engineering are two parallel techniques employed to mitigate qubit decoherence resulting from their unavoidable coupling to the environment. Here, we present a hybrid DD approach that integrates pulsed DD…

Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…