Related papers: Bodge: Python package for efficient tight-binding …
On behalf of the development team, I review the capabilities of the BAGEL program package in this article. BAGEL is a newly-developed full-fledged program package for electronic-structure computation in quantum chemistry, which is released…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
Advanced ultrasound computed tomography techniques like full-waveform inversion are mathematically challenging and orders of magnitude more computationally expensive than conventional ultrasound imaging methods. This computational and…
Particle transport and localization phenomena in condensed-matter systems can be modeled using a tight-binding lattice Hamiltonian. The ideal experimental emulation of such a model utilizes simultaneous, high-fidelity control and readout of…
The $\texttt{torch-choice}$ is an open-source library for flexible, fast choice modeling with Python and PyTorch. $\texttt{torch-choice}$ provides a $\texttt{ChoiceDataset}$ data structure to manage databases flexibly and…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
ergodicity is an open-source Python library for computational work on stochastic dynamics, with particular emphasis on non-ergodicity, time-average behavior, heavy-tailed processes, and decision making under uncertainty. The package brings…
Multiscale optimization is an attractive research field recently. For the most of optimization tools, design parameters should be updated during a close loop. Therefore, a simple Python code is programmed to obtain effective properties of…
Understanding and predicting the thermodynamic properties of point defects in semiconductors and insulators would greatly aid in the design of novel materials and allow tuning the properties of existing ones. As a matter of fact,…
Credibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they are related. This paper presents…
Kwant is a Python package for numerical quantum transport calculations. It aims to be an user-friendly, universal, and high-performance toolbox for the simulation of physical systems of any dimensionality and geometry that can be described…
Sponges were recently proposed as a generalization of lattices, focussing on joins/meets of sets, while letting go of associativity/transitivity. In this work we provide tools for characterizing and constructing sponges on metric spaces and…
The experimental realization of 2D Bose gases with a tunable interaction strength is an important challenge for the study of ultracold quantum matter. Here we report on the realization of an optical accordion creating a lattice potential…
The study of the gauge field is an everlasting topic in modern physics. Spin-orbit coupling is a powerful tool in ultracold atomic systems, resulting in an artificial gauge field that can be easily manipulated and observed in a tabletop…
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…
Crystalline interfaces are of highly importance in many practical applications. To conduct effective simulation and analysis for coincident site lattice (CSL) interfaces, effective programmes are of high demand in building their CSL…
Eisen is an open source python package making the implementation of deep learning methods easy. It is specifically tailored to medical image analysis and computer vision tasks, but its flexibility allows extension to any application. Eisen…
The duality between a class of the Davey-Stewartson type coupled systems and a class of two-dimensional Toda type lattices is discussed. A new coupled system related to the recently found lattice is presented. A method for eliminating…
High-fidelity computational fluid dynamics (CFD) is widely used for thermal-fluid design, but repeated CFD solves remain expensive for design optimization, uncertainty analysis, and digital-twin workflows. Recently, our team has…
Engineering synthetic dimensions, where the physics of additional spatial dimensions is simulated within the internal states of a quantum system, allows the realisation of phenomena not otherwise accessible in experiments. Ultracold…