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As quantum computers of non-trivial size become available in the near future, it is imperative to develop tools to emulate small quantum computers. This allows for validation and debugging of algorithms as well as exploring…
Solving electronic structure problems represents a promising field of application for quantum computers. Currently, much effort has been spent in devising and optimizing quantum algorithms for quantum chemistry problems featuring up to…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
A proposal for a magnetic quantum processor that consists of individual molecular spins coupled to superconducting coplanar resonators and transmission lines is carefully examined. We derive a simple magnetic quantum electrodynamics…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
The implementation and practicality of quantum algorithms highly hinge on the quality of operations within a quantum processor. Therefore, including realistic error models in quantum computing simulation platforms is crucial for testing…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
It is imperative that useful quantum computers be very difficult to simulate classically; otherwise classical computers could be used for the applications envisioned for the quantum ones. Perfect quantum computers are unarguably…
Machine Learning algorithms are extensively used in an increasing number of systems, applications, technologies, and products, both in industry and in society as a whole. They enable computing devices to learn from previous experience and…
Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…
Quantum computing is a game-changing technology for global academia, research centers and industries including computational science, mathematics, finance, pharmaceutical, materials science, chemistry and cryptography. Although it has seen…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with 10$^8$ atoms or 100-nm-scale materials. The mathematical foundation is generalized shifted linear equations…
We show that the time evolution of the wave function of a quantum mechanical many particle system can be implemented very efficiently on a quantum computer. The computational cost of such a simulation is comparable to the cost of a…
Tremendous efforts have been paid for realization of fault-tolerant quantum computation so far. However, preexisting fault-tolerant schemes assume that a lot of qubits live together in a single quantum system, which is incompatible with…
Quantum tomography is the main method used to assess the quality of quantum information processing devices, but its complexity presents a major obstacle for the characterization of even moderately large systems. The number of experimental…