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Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
The working of a quantum computer is described in the concrete example of a quantum simulator of the single-particle Schrodinger equation. We show that a register of 6-10 qubits is sufficient to realize a useful quantum simulator capable of…
Quantum computing is gaining increased attention as a potential way to speed up simulations of physical systems, and it is also of interest to apply it to simulations of classical plasmas. However, quantum information science is…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
Rapid advances in quantum computing technology lead to an increasing need for software simulators that enable both algorithm design and the validation of results obtained from quantum hardware. This includes calculations that aim at probing…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
Recently developed quantum algorithms suggest that in principle, quantum computers can solve problems such as simulation of physical systems more efficiently than classical computers. Much remains to be done to implement these conceptual…
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
Numerical simulation is an important method for verifying the quantum circuits used to simulate low-energy nuclear states. However, real-world applications of quantum computing for nuclear theory often generate deep quantum circuits that…
A prerequisite to the successful development of quantum computers and simulators is precise understanding of physical processes occurring therein, which can be achieved by measuring the quantum states they produce. However, the resources…
Digital quantum computers promise exponential speedups in performing quantum time-evolution, providing an opportunity to simulate quantum dynamics of complex systems in physics and chemistry. However, the task of extracting desired quantum…
Identifying and extracting the past information relevant to the future behaviour of stochastic processes is a central task in the quantitative sciences. Quantum models offer a promising approach to this, allowing for accurate simulation of…
We address the question of how a quantum computer can be used to simulate experiments on quantum systems in thermal equilibrium. We present two approaches for the preparation of the equilibrium state on a quantum computer. For both…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…
Proposals for near-term experiments in quantum chemistry on quantum computers leverage the ability to target a subset of degrees of freedom containing the essential quantum behavior, sometimes called the active space. This approximation…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…