Related papers: Ab initio Quantum Simulation of Strongly Correlate…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
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 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…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
The real world obeys quantum physics and quantum computing presents an alternative way to map physical problems to systems that follow the same laws. Such computation fundamentally constitutes a better way to understand the most challenging…
Simulating quantum mechanics is known to be a difficult computational problem, especially when dealing with large systems. However, this difficulty may be overcome by using some controllable quantum system to study another less controllable…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
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…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
We extend molecular bootstrap embedding to make it appropriate for implementation on a quantum computer. This enables solution of the electronic structure problem of a large molecule as an optimization problem for a composite Lagrangian…
The main objective of quantum simulation is an in-depth understanding of many-body physics. It is important for fundamental issues (quantum phase transitions, transport, . . . ) and for the development of innovative materials. Analytic…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Over the last decade, researchers have been working to improve a crucial aspect of quantum computing to predict Hamiltonian energy of solids. Quantum algorithms such as Variational Quantum Eigensolver (VQE) and Variational Quantum Deflation…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
Quantum computers are increasingly accessible, yet demonstrations of physically meaningful simulations for real materials remain scarce. In our work we simulate low-energy magnetic excitations, specifically spin-wave spectra, of chromium…