Related papers: ORBKIT - A Modular Python Toolbox for Cross-Platfo…
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of Noisy-Intermediate Scale Quantum (NISQ) devices over their classical counterpart. Significant…
Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for…
This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85,938,443 molecules. It includes orbitals, orbital energies, total energies, dipole moments, and other relevant properties. The dataset…
The paradigm behind digital quantum computing inherits the idea of using binary information processing. Nature in fact gives much more rich structures of physical objects that can be used for encoding information, which is especially…
We present an open-source computer program written in Python language for quantum measurement and related issues. In our program, quantum states and operators, including quantum gates, can be developed into a quantum-object function…
Much of the progress made in time-domain astronomy is accomplished by relating observational multi-wavelength time series data to models derived from our understanding of physical laws. This goal is typically accomplished by dividing the…
PyPOTS is an open-source Python library dedicated to data mining and analysis on multivariate partially-observed time series with missing values. Particularly, it provides easy access to diverse algorithms categorized into five tasks:…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
Quantum-information-inspired experiments in nuclear magnetic resonance spectroscopy may yield a pathway towards determining molecular structure and properties that are otherwise challenging to learn. We measure out-of-time-ordered…
RooFit is a toolkit for statistical modelling and fitting, and together with RooStats it is used for measurements and statistical tests by most experiments in particle physics. Since one year, RooFit is being modernised. In this talk,…
orbitize! is an open-source, object-oriented software package for fitting the orbits of directly-imaged objects. It packages the Orbits for the Impatient (OFTI) algorithm and a parallel-tempered Markov Chain Monte Carlo (MCMC) algorithm…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
StructOpt, an open-source structure optimization suite, applies genetic algorithm and particle swarm methods to obtain atomic structures that minimize an objective function. The objective function typically consists of the energy and the…
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Studying the rapid variability of many astronomical objects is key to understanding the underlying processes at play. However, a combination of limited telescope availability, viewing constraints, and the unpredictable nature of many…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
Polymers are a vital part of everyday life. Their chemical universe is so large that it presents unprecedented opportunities as well as significant challenges to identify suitable application-specific candidates. We present a complete…