Related papers: PyFLOSIC: Python-based Fermi-L\"owdin orbital self…
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…
This paper introduces PyDCI, a new implementation of Distributional Correspondence Indexing (DCI) written in Python. DCI is a transfer learning method for cross-domain and cross-lingual text classification for which we had provided an…
Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Toru\'n. The package provides an efficient and reliable platform…
High-fidelity simulation has become essential to the design and control of soft robots, where large geometric deformations and complex contact interactions challenge conventional modeling tools. Recent advances in the field demand…
Creating software dedicated to simulation is essential for teaching and research in Science, Technology, Engineering, and Mathematics (STEM). Physics lecturing can be more effective when digital twins are used to accompany theory classes.…
Semi-local density functionals for the exchange-correlation energy of a many-electron system cannot be exact for all one-electron densities. In 1981, Perdew and Zunger (PZ) subtracted the fully-nonlocal self-interaction error…
A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into…
PYROBOCOP is a lightweight Python-based package for control and optimization of robotic systems described by nonlinear Differential Algebraic Equations (DAEs). In particular, the package can handle systems with contacts that are described…
We present FANTASY (Finally A Numerical Trajectory Algorithm both Straightforward and sYmplectic), a user-friendly, open-source symplectic geodesic integrator written in Python. FANTASY is designed to work "out-of-the-box" and does not…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
We report the synthesis and characterization of molecular rectifying diodes on silicon using sequential grafting of self-assembled monolayers of alkyl chains bearing a pi group at their outer end (Si/sigma-pi/metal junctions). We…
We present a numerical algorithm that enables a phase-space adaptive Eulerian Vlasov-Fokker-Planck (VFP) simulation of an inertial confinement fusion (ICF) capsule implosion. The approach relies on extending a recent mass, momentum, and…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
The method of increments and frozen natural orbital (MI-FNO) framework is introduced to help expedite the application of noisy, intermediate-scale quantum~(NISQ) devices for quantum chemistry simulations. The MI-FNO framework provides a…
We study the electronic properties of strongly spin-orbit coupled electrons on the elastic pyrochlore lattice. Akin to the Peierls transition in one-dimensional systems, the coupling of the lattice to the electronic degrees of freedom can…
Utilizing the framework of $\mathbb{Z}_2$ lattice gauge theories in the context of Pauli stabilizer codes, we present methodologies for simulating fermions via qubit systems on a two-dimensional square lattice. We investigate the symplectic…
This paper introduces PyMatching, a fast open-source Python package for decoding quantum error-correcting codes with the minimum-weight perfect matching (MWPM) algorithm. PyMatching includes the standard MWPM decoder as well as a variant,…
Motivated by the growing demand for low-precision arithmetic in computational science, we exploit lower-precision emulation in Python -- widely regarded as the dominant programming language for numerical analysis and machine learning.…
pyGDM is a python toolkit for electro-dynamical simulations of individual nano-structures, based on the Green Dyadic Method (GDM). pyGDM uses the concept of a generalized propagator, which allows to solve cost-efficiently monochromatic…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…