相关论文: Ultra-Fast Semi-Empirical Quantum Chemistry for Hi…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
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.…
Many of the envisioned use-cases for quantum computers involve optimisation processes. While there are many algorithmic primitives to perform the required calculations, all eventually lead to quantum gates operating on quantum bits, with an…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, quantum resource is too scarce to support these…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
Quantum computation is a promising emerging technology which, compared to conventional computation, allows for substantial speed-ups e.g. for integer factorization or database search. However, since physical realizations of quantum…
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…
Classical simulation is important because it sets a benchmark for quantum computer performance. Classical simulation is currently the only way to exercise larger numbers of qubits. To achieve larger simulations, sparse matrix processing is…
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…
Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…
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…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Quantum computation offers a promising alternative to classical computing methods in many areas of numerical science, with algorithms that make use of the unique way in which quantum computers store and manipulate data often achieving…
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…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…