相关论文: TRIQS/Nevanlinna: Implementation of the Nevanlinna…

We present the $\texttt{TRIQS}/\texttt{SOM}$ analytic continuation package, an efficient implementation of the Stochastic Optimization Method proposed by A. Mishchenko et al [Phys. Rev. B $\textbf{62}$, 6317 (2000)].…

Simulations of finite temperature quantum systems provide imaginary frequency Green's functions that correspond one-to-one to experimentally measurable real-frequency spectral functions. However, due to the bad conditioning of the…

We introduce a Julia implementation of the recently proposed Nevanlinna analytic continuation method. The method is based on Nevanlinna interpolants and, by construction, preserves the causality of a response function. For theoretical…

We present TRIQS/CTHYB, a state-of-the art open-source implementation of the continuous-time hybridisation expansion quantum impurity solver of the TRIQS package. This code is mainly designed to be used with the TRIQS library in order to…

We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum…

The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory.…

ATHENA is an open source Python package for reduction in parameter space. It implements several advanced numerical analysis techniques such as Active Subspaces (AS), Kernel-based Active Subspaces (KAS), and Nonlinear Level-set Learning…

Analytic continuation of numerical data obtained in imaginary time or frequency has become an essential part of many branches of quantum computational physics. It is, however, an ill-conditioned procedure and thus a hard numerical problem.…

This paper presents a lightweight, open-source and high-performance python package for solving peridynamics problems in solid mechanics. The development of this solver is motivated by the need for fast analysis tools to achieve the large…

Recurrent neural networks (RNNs), particularly LSTMs, are effective for time-series tasks like sentiment analysis and short-term stock prediction. However, their computational complexity poses challenges for real-time deployment in resource…

This paper introduces TINA, a novel framework for implementing non Neural Network (NN) signal processing algorithms on NN accelerators such as GPUs, TPUs or FPGAs. The key to this approach is the concept of mapping mathematical and logic…

Trilinos is a community-developed, open-source software framework that facilitates building large-scale, complex, multiscale, multiphysics simulation code bases for scientific and engineering problems. Since the Trilinos framework has…

Motivated by the inadequacy of conducting atomistic simulations of crack propagation using static boundary conditions that do not reflect the movement of the crack tip, we extend Sinclair's flexible boundary condition algorithm [Philos.…

Large language models (LLMs) are increasingly used across research and industry applications, yet their inference efficiency remains a significant challenge. As the computational power of modern GPU architectures continuously improves,…

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…

TBPLaS is an open-source software package for the accurate simulation of physical systems with arbitrary geometry and dimensionality utilizing the tight-binding (TB) theory. It has an intuitive object-oriented Python application interface…

This paper proposes a non-intrusive, declarative, dynamic and transparent system called `HiQ` to track Python program runtime information without compromising on the run-time system performance and losing insight. HiQ can be used for…

The common exact diagonalization-based techniques to solving tight-binding models suffer from O(N^2) and O(N^3) scaling with respect to model size in memory and CPU time, hindering their applications in large tight-binding models. On the…

Topological data analysis (TDA) is a powerful technique for extracting complex and valuable shape-related summaries of high-dimensional data. However, the computational demands of classical algorithms for computing TDA are exorbitant, and…

A simple method for numerical analytic continuation is developed. It is designed to analytically continue the imaginary time (Matsubara frequency) quantum Monte Carlo simulation results to the real time (real frequency) domain. Such a…