Related papers: End-to-End Quantum Simulation of a Chemical System

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 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 Computing (QC) offers the potential to enhance traditional High-Performance Computing (HPC) workloads by leveraging the unique properties of quantum computers, leading to the emergence of a new paradigm: HPC-QC. While this…

The connection and eventual integration of High-Performance Computing (HPC) with Quantum Computing (QC) represents a transformative advancement in computational technology, promising significant enhancements in solving complex, previously…

Quantum computing enables parallelism through superposition and entanglement and offers advantages over classical computing architectures. However, due to the limitations of current quantum hardware in the noisy intermediate-scale quantum…

Hybrid quantum-high performance computing (Q-HPC) workflows are emerging as a key strategy for running quantum applications at scale in current noisy intermediate-scale quantum (NISQ) devices. These workflows must operate seamlessly across…

Achieving a practical quantum advantage for near-term applications is widely expected to rely on hybrid classical-quantum algorithms. To deliver this practical advantage to users, high performance computing (HPC) centers need to provide a…

Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…

One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…

Quantum computing promises to provide the next step up in computational power for diverse application areas. In this review, we examine the science behind the quantum hype, and the breakthroughs required to achieve true quantum advantage in…

Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…

Incorporating Quantum Computers into High Performance Computing (HPC) environments (commonly referred to as HPC+QC integration) marks a pivotal step in advancing computational capabilities for scientific research. Here we report the…

The technology of Quantum Computing (QC) is continuously evolving, as researchers explore new technologies and the public gains access to quantum computers with an increasing number of qubits. In addition, the research community and…

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…

Quantum Computing (QC) offers significant potential to enhance scientific discovery in fields such as quantum chemistry, optimization, and artificial intelligence. Yet QC faces challenges due to the noisy intermediate-scale quantum era's…

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…

Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…

Circuit depth reduction is of critical importance for quantum chemistry simulations on current and near term quantum computers. This issue is tackled by introducing a chemically aware strategy for the Unitary Coupled Cluster ansatz. The…

We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…

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…