Related papers: Uquantchem: A versatile and easy to use Quantum Ch…
Uncertainty Quantification (UQ) is vital to safety-critical model-based analyses, but the widespread adoption of sophisticated UQ methods is limited by technical complexity. In this paper, we introduce UM-Bridge (the UQ and Modeling…
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provides a modular, portable collection of high-performance…
The software package \emph{Qcompiler} (CPC, 184 (2013) 853) provides a general quantum compilation framework, which maps any given unitary operation into a quantum circuit consisting of a sequential set of elementary quantum gates. In this…
Today's quantum computers are primarily accessible through the cloud and potentially shifting to the edge network in the future. With the rapid advancement and proliferation of quantum computing research worldwide, there has been a…
Tangelo [link: https://github.com/goodchemistryco/Tangelo] is an open-source Python software package for the development of end-to-end chemistry workflows on quantum computers, released under Apache 2.0 license. It aims to support the…
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…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
We introduce the Piquasso quantum programming framework, a full-stack open-source software platform for the simulation and programming of photonic quantum computers. Piquasso can be programmed via a high-level Python programming interface…
Distributed Quantum Computing (DQC) is essential for scaling quantum algorithms beyond the limitations of monolithic NISQ devices. However, the current software ecosystem forces developers to manually orchestrate low-level network…
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation…
The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…
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…
This Perspective focuses on the several overlaps between quantum algorithms and Monte Carlo methods in the domains of physics and chemistry. We will analyze the challenges and possibilities of integrating established quantum Monte Carlo…
The increasing growth of data volume, and the consequent explosion in demand for computational power, are affecting scientific computing, as shown by the rise of extreme data scientific workflows. As the need for computing power increases,…
Quantum materials exhibit a wide array of exotic phenomena and practically useful properties. A better understanding of these materials can provide deeper insights into fundamental physics in the quantum realm as well as advance technology…
Quantum computing is a transformative technology with wide-ranging applications, and efficient quantum circuit generation is crucial for unlocking its full potential. Current diffusion model approaches based on U-Net architectures, while…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
The Open Computing Cluster for Advanced data Manipulation (OCCAM) is a multi-purpose flexible HPC cluster designed and operated by a collaboration between the University of Torino and the Sezione di Torino of the Istituto Nazionale di…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…