The unique combination of atomic-scale tunability, reproducibility, and chemical specificity make molecules a paradigm-shifting category of materials for quantum information science. We imbued molecular qubits with the same read-out approach as defect-based systems, creating molecular color centers. Work on molecular color centers will be presented.
The unique combination of atomic-scale tunability, reproducibility, and chemical specificity make molecules a paradigm-shifting category of materials for quantum information science. We imbued molecular qubits with the same read-out approach as defect-based systems, creating molecular color centers. Work on molecular color centers will be presented.
I n this Physical Chemistry of Quantum Information Science (QIS) Virtual Special Issue, we delve into the research areas that have attracted significant attention and promise to reshape the landscape of quantum information science with a focus on molecular and materials systems.The topics explored here encompass theoretical and computational pursuits as well as cutting-edge experiments.The issue was inspired by recent innovations and discoveries in this active research field.Control of molecular quantum states has improved dramatically thanks to advances in producing cold molecular beams and trapped gas samples. 1 Manipulation of individual molecules in optical tweezers and of many-body interactions in various optical lattice configurations has opened exciting possibilities. 2 Likewise, control of quantum states has been achieved or proposed in a variety of materials, from defects in bulk materials to thin films and quantum dots and even large molecules such as dyes and fullerenes.The breadth of quantum technologies to which these molecular and materials platforms have the potential to cater is vast, including areas of sensing, computing, quantum optics, and beyond.Specifically, quantum computing may be poised to augment classical computations and offer solutions for challenging chemical problems, while quantum sensors can exhibit unprecedented sensitivity.These possibilities go beyond what is attainable with today's limited number of materials platforms, illustrating the central role of chemistry in the field of QIS.In this Virtual Special Issue, we explore quantum information science where molecular systems take center stage.We investigate the topic of quantum algorithms tailored for quantum chemistry, molecular dynamics, and statistical mechanics.This includes a quest to enhance the accuracy of classical computations for difficult chemistry problems involving strongly correlated systems in the works by A.
Quantum computing has progressed greatly, yet no current hardware platform achieves coherence preservation, precise control, and scalability at the same time. In this commentary, we consider molecular qubits as a conceptually distinct approach to quantum hardware, in which part of the required functionality can be encoded directly through chemically programmable structure rather than imposed entirely by external engineering. Owing to their atomic precision, synthetic reproducibility, tunable interactions, and diverse internal energy levels, molecular systems provide attractive opportunities for quantum information science. We review advances in molecular qubits, emphasizing their potential for uniformity, scalability, programmability, and coherence at elevated temperatures. At the same time, major challenges remain, including single-molecule readout, addressability, device integration, and the realization of high-fidelity entangling gates. We argue that the near-term impact of molecular qubits may not directly replace established platforms but instead enable hybrid architectures and promote a new paradigm of quantum hardware: the systematic chemical design of quantum function. In the long term, we may be able to address the challenges outlined in the DiVincenzo criteria and thereby enable universal quantum computation.
Abstract Molecular science is governed by the dynamics of electrons and atomic nuclei, and by their interactions with electromagnetic fields. A faithful physicochemical understanding of these processes is crucial for the design and synthesis of chemicals and materials of value for our society and economy. Although some problems in this field can be adequately addressed by classical mechanics, many demand an explicit quantum mechanical description. Such quantum problems require a representation of wave functions that grows exponentially with system size and therefore should naturally benefit from quantum computation on a number of logical qubits that scales only linearly with system size. In this perspective, we elaborate on the potential benefits of quantum computing in the molecular sciences, i.e., in molecular physics, chemistry, biochemistry, and materials science.
Advancements in the field of Quantum Information Science (QIS) are expected to produce groundbreaking technologies in computing, sensing, and communications. These developments could have an impact on the economy and workforce of the United States. In order to achieve this vision and sustain U.S. leadership in QIS, however, a robust research enterprise needs to be established. Presently, QIS has reached an inflection point for new discoveries; searching for novel quantum molecular materials that are operational, practical, and efficient is now the new frontier. Since chemistry is the study of manipulating molecular properties across different lengths and time-scales, it has a tremendous opportunity to take a leading role in this untapped domain. Blending QIS and chemistry together will accelerate progress in designing new quantum molecular materials, developing novel measurement tools and techniques, and establishing new quantum computing standards. A recent National Academies of Sciences, Engineering, and Medicine (NASEM) report, Advancing Chemistry and Quantum Information Science, points to fundamental research areas at the interface of these two disciplines that should be pursued in the near-term. Here, a brief overview of these research directions as well as collaboration and infrastructure needs identified from the report are presented.
The discovery of quantum theory has led to explanations for nearly all physical phenomena from the smallest to largest length scales. In recent decades, as quantum theories have become better understood, scientists and engineers now seek to apply the unique advantages of quantum systems to solve practical problems. The purpose of this dissertation is to engineer quantum light-matter systems, or quantum optical matter, for practical applications by using theoretical and computational methods at the intersection of quantum chemistry and quantum optics. This dissertation consists of three parts. In the first, we design and control a class of quantum optical matter, defects in solid-state materials, that can be used as a nanoscale interface between quantum light and quantum matter degrees of freedom. In the second part, we click together simple and generic systems of quantum optical matter, where the particular features of specific systems like defects in solid-state materials have been abstracted away, to form more complex composite systems. We then show that certain composite systems can emit entangled photons and perform multi-qubit gates on photons with applications in photonic quantum computing. Finally, in the third part, we study another application of quantum optical matter: chemistry. In particular, we propose an explanation for experiments in the field of vibrational polariton chemistry where it has been observed that molecules packed into a cavity with fundamental modes resonant with molecular vibrational resonances exhibit altered chemical reactivity.
Molecular qubits have emerged as versatile candidates for quantum information technologies.Their appeal lies in the chemical tunability, the possibility of large-scale synthetic control and their integration with solid-state and solution-phase architectures (Bayliss et al., 2022;Wojnar et al., 2024).In contrast to solid-state defects or superconducting qubits, molecular qubits can be engineered at the atomic level, allowing researchers to systematically tailor their electronic, magnetic, and vibrational properties (Laorenza & Freedman, 2022).However, the practical implementation of molecular qubits is limited by decoherence and relaxation processes, which shorten the time window over which quantum information can be stored and manipulated.