Computational hurdles in chemistry—classical simulations, quantum simulations, and beyond

Michael Marthaler, Elias Zapusek, Florentin Reiter

BuhmSoon Park

N. Cody Jones, James Daniel Whitfield, Peter L. McMahon +4 more

Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain.We propose methods which substantially improve the performance of a particular form of simulation, ab initio quantum chemistry, on faulttolerant quantum computers; these methods generalize readily to other quantum simulation problems.Quantum teleportation plays a key role in these improvements and is used extensively as a computing resource.To improve execution time, we examine techniques for constructing arbitrary gates which perform substantially faster than circuits based on the conventional Solovay-Kitaev algorithm (Dawson and Nielsen 2006 Quantum Inform.Comput.6 81).For a given approximation error , arbitrary single-qubit gates can be 7

Katherine L. Brown, William J. Munro, Vivien M. Kendon

Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described by models which we cannot solve with sufficient accuracy, neither analytically nor numerically with classical computers. Using a quantum computer to simulate such quantum systems has been viewed as a key application of quantum computation from the very beginning of the field in the 1980s. Moreover, useful results beyond the reach of classical computation are expected to be accessible with fewer than a hundred qubits, making quantum simulation potentially one of the earliest practical applications of quantum computers. In this paper we survey the theoretical and experimental development of quantum simulation using quantum computers, from the first ideas to the intense research efforts currently underway.

Vasileios Armaos, Dimitrios A. Badounas, Paraskevas Deligiannis +1 more

Katherine L. Brown, William J. Munro, Viv M. Kendon

Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described by models which we cannot solve with sufficient accuracy, neither analytically nor numerically with classical computers. Using a quantum computer to simulate such quantum systems has been viewed as a key application of quantum computation from the very beginning of the field in the 1980s. Moreover, useful results beyond the reach of classical computation are expected to be accessible with fewer than a hundred qubits, making quantum simulation potentially one of the earliest practical applications of quantum computers. In this paper we survey the theoretical and experimental development of quantum simulation using quantum computers, from the first ideas to the intense research efforts currently underway.