Related papers: Quantum Simulation of Ligand-like Molecules throug…
Sample-based quantum diagonalization (SQD) offers a powerful route to accurate quantum chemistry on noisy intermediate-scale quantum (NISQ) devices by combining quantum sampling with classical diagonalization. Here we introduce HSQD, a…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
Learning the structure of the entanglement Hamiltonian (EH) is central to characterizing quantum many-body states in analog quantum simulation. We describe a protocol where spatial deformations of the many-body Hamiltonian, physically…
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…
This study introduces a novel framework that brings together two main Quantum Programming methodologies, gate-based Quantum Computing and Quantum Annealing, by applying the Model-Driven Engineering principles. This aims to enhance the…
This study explores the electronic structure of the CH$_2$ molecule, modeled as a (6e, 23o) system using a 52-qubit quantum experiment, which is relevant for interstellar and combustion chemistry. We focused on calculating the dissociation…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Accurately capturing electron correlation in large-scale molecular systems remains one of the foremost challenges in quantum chemistry and a primary driver for the development of quantum algorithms. Classical configuration-interaction…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
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…
Entanglement related properties work as nice fingerprint of the quantum many-body wave function. However, those of fermionic models are hard to evaluate in standard numerical methods because they suffer from finite size effects. We show…
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling their reaction pathways remains…
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…
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,…
There are several important solid-state systems, such as defects in solids, superconducting circuits and molecular qubits, for attractive candidates of quantum computations. Molecular qubits, which benefit from the power of chemistry for…
In noisy intermediate-scale quantum computing, the limited scalability of a single quantum processing unit (QPU) can be extended through distributed quantum computing (DQC), in which one can implement global operations over two QPUs by…
Quantum machines are among the most promising technologies expected to provide significant improvements in the following years. However, bridging the gap between real-world applications and their implementation on quantum hardware is still…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
We provide practical simulation methods for scalar field theories on a quantum computer that yield improved asymptotics as well as concrete gate estimates for the simulation and physical qubit estimates using the surface code. We achieve…
Hybrid classical-quantum algorithms aim at variationally solving optimisation problems, using a feedback loop between a classical computer and a quantum co-processor, while benefitting from quantum resources. Here we present experiments…