Related papers: Quantum-classical hybrid algorithm using an error-…
The current state of quantum computing is commonly described as the Noisy Intermediate-Scale Quantum era. Available computers contain a few dozens of qubits and can perform a few dozens of operations before the inevitable noise erases all…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
For noisy intermediate-scale quantum (NISQ) devices only a moderate number of qubits with a limited coherence is available thus enabling only shallow circuits and a few time evolution steps in the currently performed quantum computations.…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
Transitions of many-particle quantum systems between distinct phases at absolute-zero temperature, known as quantum phase transitions, require an exacting treatment of particle correlations. In this work, we present a general…
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…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
This study introduces a hybrid quantum-classical dispatching framework designed for power systems with high renewable penetration. The proposed method integrates a variational quantum algorithm with classical optimization to provide…
Minimizing the energy of an $N$-electron system as a functional of a two-electron reduced density matrix (2-RDM), constrained by necessary $N$-representability conditions (conditions for the 2-RDM to represent an ensemble $N$-electron…
We present a hybrid quantum classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum…
It is difficult to calculate the energy levels and eigenstates of a large physical system on a classical computer because of the exponentially growing size of the Hilbert space. In this work, we experimentally demonstrate a quantum…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
We introduce QRDM-NEVPT2: a hybrid quantum-classical implementation of strongly-contracted N-electron Valence State $2^{nd}$-order Perturbation Theory (SC-NEVPT2), in which the Complete Active Space Configuration Interaction (CASCI) step,…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Here we present a many-body theory based on a solution of the $N$-representability problem in which the ground-state two-particle reduced density matrix (2-RDM) is determined directly without the many-particle wave function. We derive an…
We propose a hybrid quantum-classical algorithm for approximating the ground state and ground state energy of a Hamiltonian. Once the Ansatz has been decided, the quantum part of the algorithm involves the calculation of two overlap…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…