Related papers: VAMPyR -- A High-Level Python Library for Mathemat…
We present the derivation, implementation, and analysis of a multiresolution adaptive grid framework for numerical simulations on octree-based 3D block-structured collocated grids with distributed computational architectures. Our approach…
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
This paper presents `chipfiring`, a comprehensive Python package for the mathematical analysis of chip-firing games on finite graphs. The package provides a robust toolkit for defining graphs and chip configurations (divisors), performing…
In the field of computational fluid dynamics, direct numerical simulations generate highly detailed data for the analysis of turbulent flows by resolving all relevant physical scales. Yet their large size, complexity, and heterogeneity make…
The aim of the paper is to present Hermite-type multiwavelets satisfying the vanishing moment property with respect to elements in the space spanned by exponentials and polynomials. Such functions satisfy a two-scale relation which is…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…
We present MultivariatePowerSeries, a Maple library introduced in Maple 2021, providing a variety of methods to study formal multivariate power series and univariate polynomials over such series. This library offers a simple and easy-to-use…
We present lambeq, the first high-level Python library for Quantum Natural Language Processing (QNLP). The open-source toolkit offers a detailed hierarchy of modules and classes implementing all stages of a pipeline for converting sentences…
We developed a Python based framework for astronomical image processing and analysis. Astronomical image loading, normalizing, stacking, and filtering processes represent visible range images from grayscale. Besides, the blending process…
Weighted model counting (WMC) has proven effective at a range of tasks within computer science, physics, and beyond. However, existing approaches for using WMC in quantum physics only target specific problem instances, lacking a general…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Analysis and verification of quantum circuits are highly challenging, given the exponential dependence of the number of states on the number of qubits. For analytical derivation, we propose a new quantum polynomial representation (QPR) to…
Semidefinite programs are optimization methods with a wide array of applications, such as approximating difficult combinatorial problems. One such semidefinite program is the Goemans-Williamson algorithm, a popular integer relaxation…
Previously proposed quantum algorithms for solving linear systems of equations cannot be implemented in the near term due to the required circuit depth. Here, we propose a hybrid quantum-classical algorithm, called Variational Quantum…
DORAEMON is an open-source PyTorch library that unifies visual object modeling and representation learning across diverse scales. A single YAML-driven workflow covers classification, retrieval and metric learning; more than 1000 pretrained…
Numerical simulations of Einstein's field equations provide unique insights into the physics of compact objects moving at relativistic speeds, and which are driven by strong gravitational interactions. Numerical relativity has played a key…
An efficient integral library Libcint was designed to automatically implement general integrals for Gaussian-type scalar and spinor basis functions. The library can handle arbitrary integral expressions on top of $\mathbf{p}$, $\mathbf{r}$…
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more…