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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…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
Quantum simulation is a foundational application for quantum computers, projected to offer insights into complex quantum systems beyond the reach of classical computation. However, with the exception of Trotter-based methods, which suffer…
Quantum-phase-estimation algorithms are critical subroutines in many applications for quantum computers and in quantum-metrology protocols. These algorithms estimate the unknown strength of a unitary evolution. By using coherence or…
The study of real time dynamics of nuclear systems is of great importance to provide theoretical predictions of cross sections relevant for both terrestrial experiments as well as applications in astrophysics. First principles simulations…
With a view toward addressing the explosive growth in the computational demands of nuclear structure and reactions modeling, we develop a novel quantum algorithm for neutron-nucleus simulations with general potentials, which provides…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
A programmable quantum processor is a fundamental model of quantum computation. In this model, any quantum channel can be approximated by applying a fixed universal quantum operation onto an input state and a quantum `program' state, whose…
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…
Ab initio calculations play an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear…
Quantum chemistry is envisioned as an early and disruptive application for quantum computers. Yet, closer scrutiny of the proposed algorithms shows that there are considerable difficulties along the way. Here, we propose two criteria for…
We propose a quantum inverse iteration algorithm which can be used to estimate the ground state properties of a programmable quantum device. The method relies on the inverse power iteration technique, where the sequential application of the…
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…
We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest…
The search for new, application-specific quantum computers designed to outperform any classical computer is driven by the ending of Moore's law and the quantum advantages potentially obtainable. Photonic networks are promising examples,…
Quantum computing could impact various industries, with the automotive industry with many computational challenges, from optimizing supply chains and manufacturing to vehicle engineering, being particularly promising. This chapter…
Quantum phase estimation algorithm has been successfully adapted as a sub frame of many other algorithms applied to a wide variety of applications in different fields. However, the requirement of a good approximate eigenvector given as an…
Quantum phase estimation provides a path to quantum computation of solutions to Hermitian eigenvalue problems $Hv = \lambda v$, such as those occurring in quantum chemistry. It is natural to ask whether the same technique can be applied to…
It is known that ab initio molecular dynamics based on the electron ground state eigenvalue can be used to approximate quantum observables in the canonical ensemble when the temperature is low compared to the first electron eigenvalue gap.…