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Quantum simulation has the potential to be an indispensable technique for the investigation of non-perturbative phenomena in strongly-interacting quantum field theories (QFTs). In the modern quantum era, with Noisy Intermediate Scale…
We analyze the influence of errors on the implementation of the quantum Fourier transformation (QFT) on the Ising quantum computer (IQC). Two kinds of errors are studied: (i) due to spurious transitions caused by pulses and (ii) due to…
Emergent quantum computing technologies are widely expected to provide novel approaches in the simulation of quantum chemistry. Despite rapid improvements in the scale and fidelity of quantum computers, high resource requirements make the…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a…
Quantum centric supercomputing (QCSC) framework, such as sample-based quantum diagonalization (SQD) holds immense promise toward achieving practical quantum utility to solve challenging problems. QCSC leverages quantum computers to perform…
Quantum computers have the potential to revolutionise our understanding of the microscopic behaviour of materials and chemical processes by enabling high-accuracy electronic structure calculations to scale more efficiently than is possible…
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 hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
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…
In the field of quantum machine learning (QML), parametrized quantum circuits (PQCs) -- constructed using a combination of fixed and tunable quantum gates -- provide a promising hybrid framework for tackling complex machine learning…
Many claims of computational advantages have been made for quantum computing over classical, but they have not been demonstrated for practical problems. Here, we present algorithms for solving time-dependent PDEs, with particular reference…
We develop a hybrid oscillator-qubit processor framework for quantum simulation of strongly correlated fermions and bosons that avoids the boson-to-qubit mapping overhead encountered in qubit hardware. This framework gives exact…
Solving quantum molecular systems presents a significant challenge for classical computation. The advent of early fault-tolerant quantum computing (EFTQC) devices offers a promising avenue to address these challenges, leveraging advanced…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
For quantum computing (QC) to emerge as a practically indispensable computational tool, there is a need for quantum protocols with an end-to-end practical applications -- in this instance, fluid dynamics. We debut here a high performance…
Classical simulation of quantum computers will continue to play an essential role in the progress of quantum information science, both for numerical studies of quantum algorithms and for modeling noise and errors. Here we introduce the…
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…