Related papers: atoMEC: An open-source average-atom Python code
Having a model and being able to implement open-ended evolutionary systems is important for advancing our understanding of open-endedness. Complex systems science and newest generation high-level programming languages provide intriguing…
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…
Code completion is widely used by software developers to provide coding suggestions given a partially written code snippet. Apart from the traditional code completion methods, which only support single token completion at minimal positions,…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
Distributed, large-scale quantum computing will need architectures that combine matter-based qubits with photonic links, but today's software stacks target either gate-based chips or linear-optical devices in isolation. We introduce Optyx,…
Artificial Intelligence (AI) can solve complex scientific problems beyond human capabilities, but the resulting solutions offer little insight into the underlying physical principles. One prominent example is quantum physics, where…
This review presents an entry-level introduction to topological quantum computation -- quantum computing with anyons. We introduce anyons at the system-independent level of anyon models and discuss the key concepts of protected fusion…
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…
The ability to invent novel and interesting problems is a remarkable feature of human intelligence that drives innovation, art, and science. We propose a method that aims to automate this process by harnessing the power of state-of-the-art…
Constraint Programming (CP) is a useful technology for modeling and solving combinatorial constrained problems. On the one hand, on can use a library like PyCSP3 for easily modeling problems arising in various application fields (e.g.,…
The goal of AIMS (Asteroseismic Inference on a Massive Scale) is to estimate stellar parameters and credible intervals/error bars in a Bayesian manner from a set of asteroseismic frequency data and so-called classical constraints. To…
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…
We introduce and publicly release a new code, ADAPTSMOOTH, which serves to smooth astronomical images in an adaptive fashion, in order to enhance the signal-to-noise ratio (S/N). The adaptive smoothing scheme allows to take full advantage…
The characterization of exoplanet requires reliable determination of the fundamental parameters of their host stars. Spectral fitting plays an important role in this process. For the majority of stellar parameters matching synthetic spectra…
AtomAI is an open-source software package bridging instrument-specific Python libraries, deep learning, and simulation tools into a single ecosystem. AtomAI allows direct applications of the deep convolutional neural networks for atomic and…
In this work we investigate the impact of calculating non-equilibrium chemical abundances consistently with the temperature structure for the atmospheres of highly-irradiated, close-in gas giant exoplanets. Chemical kinetics models have…
We employ the scenario approach to compute probably approximately correct (PAC) bounds on the average inter-sample time (AIST) generated by an unknown PETC system, based on a finite number of samples. We extend the scenario approach to…
The Hitomi SXS spectrum of the Perseus cluster, with $\sim$5 eV resolution in the 2-9 keV band, offers an unprecedented benchmark of the atomic modeling and database for hot collisional plasmas. It reveals both successes and challenges of…