相关论文: TREXIO: A File Format and Library for Quantum Chem…
The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since the advent of computers and the development of…
Quantum computing's transition from theory to reality has spurred the need for novel software tools to manage the increasing complexity, sophistication, toil, and fallibility of quantum algorithm development. We present Qualtran, an…
Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…
Quantities are essential in documents to describe factual information. They are ubiquitous in application domains such as finance, business, medicine, and science in general. Compared to other information extraction approaches,…
QuTiP, the Quantum Toolbox in Python, has been at the forefront of open-source quantum software for the past 13 years. It is used as a research, teaching, and industrial tool, and has been downloaded millions of times by users around the…
Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El…
ZKCM is a C++ library developed for the purpose of multiprecision matrix computation, on the basis of the GNU MP and MPFR libraries. It provides an easy-to-use syntax and convenient functions for matrix manipulations including those often…
Languages, compilers, and computer-aided design tools will be essential for scalable quantum computing, which promises an exponential leap in our ability to execute complex tasks. LIQUi|> is a modular software architecture designed to…
High-Performance Computing (HPC) systems are the most powerful tools that we currently have to solve complex scientific simulations. Quantum computing (QC) has the potential to enhance HPC systems by accelerating the execution of specific…
We introduce the Simulator for Quantum Networks and Channels ($\texttt{SQUANCH}$), an open-source Python library for creating parallelized simulations of distributed quantum information processing. The framework includes many features of a…
ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users.…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
The constrained nature of synthesizable chemical space poses a significant challenge for sampling molecules that are both synthetically accessible and possess desired properties. In this work, we present PrexSyn, an efficient and…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Inference on time series data is a common requirement in many scientific disciplines and internet of things (IoT) applications, yet there are few resources available to domain scientists to easily, robustly, and repeatably build such…
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware…
We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
The c2x code fills two distinct roles. Its first role is as a converter between the binary format .check files from the Castep electronic structure code and various visualisation programs. Its second role is to manipulate and analyse the…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…