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The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the…
Quantum-classical hybrid algorithms are emerging as promising candidates for near-term practical applications of quantum information processors in a wide variety of fields ranging from chemistry to physics and materials science. We report…
Current quantum computing hardware is restricted by the availability of only few, noisy qubits which limits the investigation of larger, more complex molecules in quantum chemistry calculations on quantum computers in the near-term. In this…
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…
With quantum computers of significant size now on the horizon, we should understand how to best exploit their initially limited abilities. To this end, we aim to identify a practical problem that is beyond the reach of current classical…
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum…
A classical computer simulating Schrodinger dynamics of a quantum system requires resources which scale exponentially with the size of the system, and is regarded as inefficient for such purposes. However, a quantum computer made up of a…
First quantized, grid-based methods for chemistry modelling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach, because it requires a…
The complex-scaling method can be used to calculate molecular resonances within the Born-Oppenheimer approximation, assuming the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will…
Many-electron problems pose some of the greatest challenges in computational science, with important applications across many fields of modern science. Fermionic quantum Monte Carlo (QMC) methods are among the most powerful approaches to…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the desire to be able to treat ever larger molecules or…
Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
Quantum adiabatic algorithm is of vital importance in quantum computation field. It offers us an alternative approach to manipulate the system instead of quantum gate model. Recently, an interesting work arXiv:1805.10549 indicated that we…
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…
Simulation of realistic classical mechanical systems is of great importance to many areas of engineering such as robotics, dynamics of rotating machinery and control theory. In this work, we develop quantum algorithms to estimate quantities…
For decades, computational chemistry has been posited as one of the areas in which quantum computing would revolutionize. However, the algorithmic advantages that fault-tolerant quantum computers have for chemistry can be overwhelmed by…
Quantum computers have the potential to transform the ways in which we tackle some important problems. The efforts by companies like Google, IBM and Microsoft to construct quantum computers have been making headlines for years. Equally…