Basic Energy Sciences Roundtable: Opportunities for Quantum Computing in Chemical and Materials Sciences

As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a theoretical possibility, recent advances in hardware mean that quantum computing devices now exist that can carry out quantum computation on a limited scale. Thus, it is now a real possibility, and of central importance at this time, to assess the potential impact of quantum computers on real problems of interest. One of the earliest and most compelling applications for quantum computers is Feynman's idea of simulating quantum systems with many degrees of freedom. Such systems are found across chemistry, physics, and materials science. The particular way in which quantum computing extends classical computing means that one cannot expect arbitrary simulations to be sped up by a quantum computer, thus one must carefully identify areas where quantum advantage may be achieved. In this review, we briefly describe central problems in chemistry and materials science, in areas of electronic structure, quantum statistical mechanics, and quantum dynamics that are of potential interest for solution on a quantum computer. We then take a detailed snapshot of current progress in quantum algorithms for ground-state, dynamics, and thermal-state simulation and analyze their strengths and weaknesses for future developments.

In recent years, the field of electronics has witnessed a revolutionary transformation with the emergence of nanoelectronics and related technologies. This abstract delves into the realm of Nanoscale electronic devices and applications, Quantum electronics and quantum computing, Organic and flexible electronics, the smart devices and Internet of Things (IoT). Nanoscale electronic devices have paved the way for groundbreaking advancements in various domains. As electronic components continue to shrink to nanoscale dimensions, novel materials and structures are being explored to enhance device performance. Nanoscale transistors, such as carbon nanotubes and nanowires, have shown the potential to overcome the limitations of conventional silicon transistors in terms of power consumption and switching speed, unlocking new possibilities in electronics and computing. These nanoscale components have the potential to lead to faster, more energy-efficient devices with applications ranging from portable gadgets to high-performance computing systems. Quantum electronics represents the next frontier in electronics research, where quantum effects are harnessed to develop transformative technologies. Quantum computing, in particular, has garnered immense interest due to its potential to revolutionize computation. Quantum computers leverage quantum bits or qubits, which can exist in multiple states simultaneously. It also allow them to perform certain computations exponentially faster than classical computers. Quantum algorithms have the potential to tackle complex problems in cryptography, optimization, and materials science, pushing the boundaries of what is currently achievable in traditional computing paradigms. Organic and flexible electronics have opened up new avenues for seamless integration of electronics into various products and applications. Organic materials, such as organic semiconductors and conductive polymers, offer the advantage of low-cost processing and the ability to be printed on flexible substrates. This allows for the creation of flexible displays, wearable electronics, and even electronic skins that can sense and interact with their surroundings. Organic and flexible electronics are enabling the development of lightweight and conformable devices with applications in healthcare, consumer electronics, and the Internet of Things (IoT). Speaking of the IoT, the interconnectivity of smart devices has become a transformative force in modern life. The IoTdeals with a vast network of devices, sensors, and actuators that communicate with each other and also with the cloud, collecting and exchanging data to enable intelligent decision-making and automation. Nanoscale electronic devices play a crucial role in the IoT ecosystem, as miniaturized sensors and low-power processors are essential for creating smart, energy-efficient devices. The IoT has applications in various sectors, including smart homes, healthcare, agriculture, transportation, and industrial automation. This abstract highlights the exciting prospects brought forth by Nanoelectronics and Emerging Technologies, including nanoscale electronic devices and applications, quantum electronics and quantum computing, organic and flexible electronics, and the IoT and smart devices. As these technologies continue to evolve, they are expected to reshape industries, enhance our quality of life, and drive further innovation in the electronics domain. However, it is crucial to address the challenges posed by these emerging technologies, such as security and privacy concerns, ethical considerations, and environmental impacts, to ensure that they are deployed responsibly and sustainably in our increasingly interconnected world.

Classic computing can take credit for technology ranging from mobile phones to supercomputers. But in recent years, a budding counterpart to these conventional devices has emerged: quantum computers. Whereas classic computing sometimes fails to solve complex calculations, such as factoring hundred-digit numbers, quantum computing holds the potential to easily tackle such problems. The field of quantum computing has attracted researchers, such as National Academy of Sciences member Christopher Monroe. An experimental atomic physicist at the University of Maryland and fellow of the Joint Quantum Institute and the Joint Center for Quantum Information and Computer Science in Maryland, Monroe uses lasers to exploit atomic particles to study complex computational problems. Monroe spoke to PNAS about how quantum computing might evolve. Christopher Monroe. > PNAS:Can you describe some of the basic mechanics of quantum computing? > Monroe:It all comes down to the superposition principle, in which a quantum system can exist in multiple states at the same time. Consider the fundamental unit of information: the bit. A bit is binary information that can be a 0 or a 1. A quantum bit, or qubit, can be in a superposition of both 0 and 1 as long as it’s isolated and unobserved. A single qubit is pretty trivial, but when you put many qubits together, there become exponentially many possibilities. > > Let’s consider 300 qubits. That’s an interesting number because the number of possible configurations, 2300, is more than the number of particles in the universe. You could never simulate what happens with 300 qubits on a classical machine; there’s not enough stuff in the universe to do it. The magic with quantum is the power of exponential growth: every time you add a qubit, you double the number of configurations. > > But to control these qubits and exploit this massive storage, we …

For decades, scientists have known that devices to store and manipulate information in quantum physical systems such as atoms or photons would provide radical new capabilities in computing, communication, and sensing. These novel capabilities include speed-ups in scientific calculations of quantum materials and chemical systems, enhanced resolution in imaging and detection systems, and greater security for encrypted communication systems. Building these devices requires a detailed understanding of how quantum materials behave, accurate knowledge of how to integrate them, and high-fidelity control of the physical qubits that store information. These goals are fundamental research challenges for materials synthesis, fabrication, and characterization; and the science of quantum information intersects heavily with ongoing basic research into materials science, chemistry, and quantum physics. These systems represent state-of-the-art approaches to building and controlling the basic physical elements of quantum information. Research into quantum sensing and quantum communication strongly leverages these advances for next-generation technologies, e.g., measurements beyond the Heisenberg limit, while applications of quantum computing (QC) as a platform for understanding future quantum material systems highlight its potential for advanced scientific discovery. This factual status document for Quantum Information Science has been developed for the Department of Energy Office of Science, Basic Energy Sciences (BES). The following are several seminal or key references for interested readers; the reference section gives a more exhaustive, but still not complete, list of important papers in this area.

Since its inception by Richard Feynman in 1982, quantum computing has provided an intriguing opportunity to advance computational capabilities over classical computing. Classical computers use bits to process information in terms of zeros and ones. Quantum computers use the complex world of quantum mechanics to carry out calculations using qubits (the quantum analog of a classical bit). The qubit can be in a superposition of the zero and one state simultaneously unlike a classical bit. The true power of quantum computing comes from the complexity of entanglement between many qubits. When entanglement is realized, quantum algorithms for problems such as factoring numbers and solving linear algebra problems show exponential speed-up relative to any known classical algorithm. Linear algebra problems are of particular interest in engineering application for solving problems that use finite element and finite difference methods. Here, we explore quantum linear algebra problems where we design and implement a quantum circuit that can be tested on IBM’s quantum computing hardware. A set of quantum gates are assimilated into a circuit and implemented on the IBM Q system to demonstrate its algorithm capabilities and its measurement methodology.

As quantum computing development advances closer toward achieving fault-tolerant error-corrected realisation, debates on applications, impacts, risks, and benefits of quantum computing are timely and due. While there is awareness of the potential power and complexity of quantum computers, there has been relatively little attention on the social impacts and ethical implications of this technology. In grappling with the social impacts of quantum computing, some stakeholders have turned to applied ethics, specifically (classical) computer and Artificial Intelligence (AI) ethics, for guidance. While computer and AI ethics are useful starting points for evaluating the ethical issues posed by quantum computing, uncritically applying existing sets of ethical principles risks overlooking how quantum computing differs from these technologies. We argue that borrowing of ethical principles and guidelines from AI and computing is inappropriate for several reasons: (1) quantum computing, classical computing, and AI are different technologies with significant material differences; (2) unlike AI and classical computers which have become established, quantum computing is an emerging technology, which has implications on the levels of accessibility and immediate impact in society; and (3) there are significant differences in the way AI and quantum computing have been developed and by whom. We also briefly summarise some of the unique risks and societ al impacts posed by quantum computing. We posit that these reasons support the argument for a new sub-field of quantum computing ethics, which would allow a relevant scholarship to develop and provide guidance as quantum computing technology continues to mature.

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Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure problems and idealized model Hamiltonians, the highly relevant problem of directly solving a complex correlated material appears to require a prohibitive amount of resources. Here, we show that by using a hybrid quantum-classical algorithm that incorporates the power of a small quantum computer into a framework of classical embedding algorithms, the electronic structure of complex correlated materials can be efficiently tackled using a quantum computer. In our approach, the quantum computer solves a small effective quantum impurity problem that is self-consistently determined via a feedback loop between the quantum and classical computation. Use of a quantum computer enables much larger and more accurate simulations than with any known classical algorithm, and will allow many open questions in quantum materials to be resolved once a small quantum computer with around one hundred logical qubits becomes available.

During recent years, quantum computers have received increasing attention, primarily due to their ability to significantly increase computational performance for specific problems. Computational performance could be improved for mathematical optimization by quantum annealers. This special type of quantum computer can solve quadratic unconstrained binary optimization problems. However, multi-energy systems optimization commonly involves integer and continuous decision variables. Due to their mixed-integer problem structure, quantum annealers cannot be directly used for multi-energy system optimization.To solve multi-energy system optimization problems, we present a hybrid Benders decomposition approach combining optimization on quantum and classical computers. In our approach, the quantum computer solves the master problem, which involves only the integer variables from the original energy system optimization problem. The subproblem includes the continuous variables and is solved by a classical computer. For better performance, we apply improvement techniques to the Benders decomposition. We test the approach on a case study to design a cost-optimal multi-energy system. While we provide a proof of concept that our Benders decomposition approach is applicable for the design of multi-energy systems, the computational time is still higher than for approaches using classical computers only. We therefore estimate the potential improvement of our approach to be expected for larger and fault-tolerant quantum computers.

In the world of computation, the invention of Computers has reduced human effort for accomplishing task. Depending on the type, size and nature of the work the computers are manufactured in different magnitudes. As the technology grows, it facilitated to manufacture high performing, high throughput, and high memory Classical computers. Classical computers store any information in the form of bits in the memory device, which can be either 1 or 0 (binary system) and all the processing will be done in the same logic i.e., high voltage/low voltage. Because of this logic the classical computers solve some problems by using more resources. Quantum computer are the next level computers which uses quantum theory principles for solving problems. The quantum computer uses Qubit as basic unit which uses principles of quantum computing such as superposition and entanglement, which gives qubit, the efficiency of exhibiting many logical states at a time. This paper shows a comparative study on classical and quantum computers and illustrates various problems in classical computers and respective solutions with use of quantum computers.

Exploring the trade-off between computational power and energy efficiency: An analysis of the evolution of quantum computing and its relation to classical computing

Quantum computing is a multidisciplinary field at the intersectionof quantum physics, computer science, and mathematics, aiming to har-ness quantum mechanical phenomena for computational advantage. Thisarticle provides a comprehensive review of both the foundational princi-ples and advanced theoretical models of quantum computing. We beginwith the basic framework of quantum computation, introducing the con-cept of qubits as two-level quantum systems, the linear algebra of Hilbertspaces, Dirac’s bra–ket notation, and the postulates of quantum mechan-ics (state superposition, unitary evolution, and projective measurement).We then discuss quantum logic gates and circuits, highlighting how clas-sical reversible computation principles extend to universal quantum gatesets. Next, we survey key quantum algorithms (from Shor’s factoring toGrover’s searching and beyond) and the complexity-theoretic implicationsof quantum computers, contrasting the class BQP with classical complex-ity classes. We cover the theoretical foundations of quantum error cor-rection and fault tolerance, explaining how quantum information can beprotected from decoherence using redundancy and how fault-tolerant pro-tocols can, in principle, allow scalable quantum computation despite noisyhardware. We then explore advanced models and paradigms of quantumcomputation, including measurement-based quantum computing (one-wayquantum computing), topological quantum computation with anyons, adi-abatic quantum computing and quantum annealing, continuous-variablequantum computing, and related approaches. We also provide an overviewof quantum information theory as it relates to computation, discussingentanglement, quantum entropy, and information-theoretic limits like theHolevo bound. Finally, we review the leading physical implementations(quantum hardware models) of quantum computers—trapped ions, super-conducting circuits, photonic systems, solid-state spin qubits, and oth-ers—outlining the challenges and achievements of each approach.

Quantum computing is an extremely promising research combining theoretical and experimental quantum physics, mathematics, quantum information theory and computer science. Classical simulation of quantum computations will cover part of the gap between the theoretical mathematical formulation of quantum mechanics and the realization of quantum computers. One of the most important problems in “quantum computer science” is the development of new symbolic languages for quantum computing and the adaptation of existing symbolic languages for classical computing to quantum algorithms. The present paper is devoted to the adaptation of the Mathematica symbolic language to known quantum algorithms and corresponding simulation on the classical computer. Concretely we shall represent in the Mathematica symbolic language Simon’s algorithm, the Deutsch-Josza algorithm, Grover’s algorithm, Shor’s algorithm and quantum error-correcting codes. We shall see that the same framework can be used for all these algorithms. This framework will contain the characteristic property of the symbolic language representation of quantum computing and it will be a straightforward matter to include this framework in future algorithms.KeywordsDeutsch-Josza algorithmGrover’s algorithmQuantum computingQuantum error-correctingShor’s algorithmSimon’s algorithmSimulation of quantum algorithms

There is much debate on whether quantum computing on current NISQ devices, consisting of noisy hundred qubits and requiring a non-negligible usage of classical computing as part of the algorithms, has utility and will ever offer advantages for scientific and industrial applications with respect to traditional computing. In this position paper, we argue that while real-world NISQ quantum applications have yet to surpass their classical counterparts, strategic approaches can be used to facilitate advancements in both industrial and scientific applications. We have identified three key strategies to guide NISQ computing towards practical and useful implementations. Firstly, prioritizing the identification of a "killer app" is a key point. An application demonstrating the distinctive capabilities of NISQ devices can catalyze broader development. We suggest focusing on applications that are inherently quantum, e.g., pointing towards quantum chemistry and material science as promising domains. These fields hold the potential to exhibit benefits, setting benchmarks for other applications to follow. Secondly, integrating AI and deep-learning methods into NISQ computing is a promising approach. Examples such as quantum Physics-Informed Neural Networks and Differentiable Quantum Circuits (DQC) demonstrate the synergy between quantum computing and AI. Lastly, recognizing the interdisciplinary nature of NISQ computing, we advocate for a co-design approach. Achieving synergy between classical and quantum computing necessitates an effort in co-designing quantum applications, algorithms, and programming environments, and the integration of HPC with quantum hardware. The interoperability of these components is crucial for enabling the full potential of NISQ computing. In conclusion, through the usage of these three approaches, we argue that NISQ computing can surpass current limitations and evolve into a valuable tool for scientific and industrial applications. This requires an approach that integrates domain-specific killer apps, harnesses the power of quantum-enhanced AI, and embraces a collaborative co-design methodology.

The classical computer is restricted by Moore's law and other factors into the development bottleneck, quantum computer by virtue of its natural acceleration advantage into the field of vision. Quantum computing can achieve the acceleration effect compared with classical computing in many fields. In the field of integer decomposition, Shor algorithm can be solved in polynomial time, which breaks the security of RSA public key cryptosystem. However, the quantum bits (logn + 2, where n is the integer to be decomposed) required by Shor algorithm are difficult to be realized on today's quantum computers. Therefore, the hybrid quantum algorithm model of "classical + quantum (Grover algorithm)" is tried to realize the decomposition of large integers. In this paper, based on the previous hybrid quantum algorithm model, considering that the continuous accumulation of errors in the circuit of the quantum algorithm will lead to the failure of the algorithm as the depth increases, part of the circuit of the quantum algorithm oracle is optimized to reduce the consumption of the depth, quantum gate and quantum bit in the circuit of the quantum algorithm, so as to make it easier to run on the actual quantum computer. By running the optimized quantum circuit on the back end of the simulator of IBM Q quantum cloud platform, and trying to add thermal relaxation and depolarization noises to the circuit, the influence of different noises on the circuit under different iterations was explored.