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Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry simulations remains in the hands of…
Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when…
Refactoring is a crucial technique for improving the efficiency and maintainability of software by restructuring its internal design while preserving its external behavior. While classical programs have benefited from various refactoring…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
Machine learning has been increasingly utilized in the field of biomedical research to accelerate the drug discovery process. In recent years, the emergence of quantum computing has been followed by extensive exploration of quantum machine…
As quantum computing technology improves and quantum computers with a small but non-trivial number of N > 100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates…
Hybrid quantum-classical machine learning represents a frontier in computational research, combining the potential advantages of quantum computing with established classical optimization techniques. PennyLane provides a Python framework…
The development of fault-tolerant quantum computers (FTQCs) is receiving increasing attention within the quantum computing community. Like conventional digital computers, FTQCs, which utilize error correction and millions of physical…
Quantum computing has demonstrated the potential to solve computationally intensive problems more efficiently than classical methods. Many software engineering tasks, such as test case selection, static analysis, code clone detection, and…
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in…
The next generation of distributed quantum processors combines single-location quantum computing and quantum networking techniques to permit large entangled qubit groups to be established through remote processors, and quantum algorithms…
An experimental Quantum Key Distribution (QKD) implementation requires advanced costly hardware, unavailable in most research environments, making protocol testing and performance evaluation complicated. Historically, this has been a major…
For many decades, quantum chemical method development has been dominated by algorithms which involve increasingly complex series of tensor contractions over one-electron orbital spaces. Procedures for their derivation and implementation…
Quantum computers promise to impact industrial applications, for which quantum chemical calculations are required, by virtue of their high accuracy. This perspective explores the challenges and opportunities of applying quantum computers to…
Compilation and optimization of quantum circuits are critical components in the execution of algorithms on quantum computers. These components must successfully balance two competing priorities: minimizing the number of expensive resources,…
Present-day quantum systems face critical bottlenecks, including limited qubit counts, brief coherence intervals, and high susceptibility to errors-all of which obstruct the execution of large and complex circuits. The advancement of…
Quantum computing (QC) is increasingly transitioning toward practical and industrial adoption, highlighting the need to understand how developers engage with quantum technologies. In this study, we analyze 1,404 Stack Overflow posts related…
Quantum computers have the potential to solve some important industrial and scientific problems with greater efficiency than classical computers. While most current realizations focus on two-level qubits, the underlying physics used in most…