Related papers: QDK/Chemistry: A Modular Toolkit for Quantum Chemi…
Quantum Computing (QC) claims to improve the efficiency of solving complex problems, compared to classical computing. When QC is integrated with Machine Learning (ML), it creates a Quantum Machine Learning (QML) system. This paper aims to…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional…
Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous…
Developing devices that can reliably and accurately demonstrate the principles of superposition and entanglement is an on-going challenge for the quantum computing community. Modeling and simulation offer attractive means of testing early…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
As quantum devices scale toward practical machine learning applications, the binary qubit paradigm faces expressivity and resource efficiency limitations. Multi-level quantum systems, or qudits, offer a promising alternative by harnessing a…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
Quantum computing (QC) is no longer only a scientific interest but is rapidly becoming an industrially available technology that can potentially tackle the limitations of classical computing. Over the last few years, major technology giants…
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…
Quantum computing will change the way we tackle certain problems. It promises to dramatically speed-up many chemical, financial, and machine-learning applications. However, to capitalize on those promises, complex design flows composed of…
In this work we introduce Qumin, a novel quantum programming language with a focus on providing an easy to use, minimalist, high-level, and easily extensible platform for quantum programming. Qumin's design concentrates on encompassing the…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Quantum computing has been a fascinating research field in quantum physics. Recent progresses motivate us to study in depth the universal quantum computing models (UQCM), which lie at the foundation of quantum computing and have tight…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Robust execution environments are important for addressing key challenges in quantum computing, such as application development, portability, and reproducibility, and help unlock the development of modular quantum programs, driving forward…
Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals…
TBTK is a software development kit for quantum mechanical calculations and is designed to enable the development of applications that investigate problems formulated on second-quantized form. It also enables method developers to create…
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum…