Related papers: QDK/Chemistry: A Modular Toolkit for Quantum Chemi…
Recent developments in quantum hardware indicate that systems featuring more than 50 physical qubits are within reach. At this scale, classical simulation will no longer be feasible and there is a possibility that such quantum devices may…
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…
With recent advances in the development of more powerful quantum computers, the research area of quantum software engineering is emerging, having the goal to provide concepts, principles, and guidelines to develop high-quality quantum…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
We present the Quantum Hamiltonian Analysis Toolkit (QHAT), a newly developed application that provides a user-friendly interface for studying Hamiltonians and performing Hamiltonian simulation on fault-tolerant quantum computers. QHAT…
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)…
Achieving high-performance computation on quantum systems presents a formidable challenge that necessitates bridging the capabilities between quantum hardware and classical computing resources. This study introduces an innovative…
The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent…
Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the desire to be able to treat ever larger molecules or…
This paper introduces a vision for Quantum Software Development lifecycle, proposing a hybrid full-stack iterative model that integrates quantum and classical computing. Addressing the current challenges in Quantum Computing (QC) such as…
Accurate models for open quantum systems -- quantum states that have non-trivial interactions with their environment -- may aid in the advancement of a diverse array of fields, including quantum computation, informatics, and the prediction…
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…
Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative…
Despite the increasing interest in quantum computing, the aspect of development to achieve cost-effective and reliable quantum software applications has been slow. One barrier is the software engineering of quantum programs, which can be…
Quantum computing exploits quantum phenomena such as superposition and entanglement to realize a form of parallelism that is not available to traditional computing. It offers the potential of significant computational speed-ups in quantum…
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…
In this paper, we present the Quantum Information Software Developer Kit - Qiskit, for teaching quantum computing to undergraduate students, with basic knowledge of quantum mechanics postulates. We focus on presenting the construction of…
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with a large system size at moderate computational costs, the…
Quantum computing promises potential for science and industry by solving certain computationally complex problems faster than classical computers. Quantum computing systems evolved from monolithic systems towards modular architectures…