arXiv subjects

Alan Duriez

Publications and source records attributed to Alan Duriez.

3 recordsLinked to original sources

arXiv2026

ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces

Quantum-centric workflows are a promising route to improving the accuracy of property predictions in computational chemistry and materials science. By integrating quantum sampling algorithms with classical solvers, electronic structure calculations have recently demonstrated their potential even on noisy intermediate-scale quantum devices. In principle, the method of Vibrational Configuration Interaction (VCI) is suitable for integration with quantum sampling algorithms as well. However, demonstrations of computational workflows for quantum-centric, vibrational property predictions are still lacking. Here, we introduce a methodology for performing anharmonic vibrational structure calculations that can be deployed in a hybrid, quantum-classical mode. Starting from a quartic force field, the approach combines a Vibrational Self-Consistent Field (VSCF) with VCI in either Full, Selected (S-VCI), or Symmetry-Adapted (SA-VCI) mode. In S-VCI, an Epstein-Nesbet perturbative screening significantly reduces the configuration space while retaining high predictive accuracy. A state-list input enables the integration of externally generated vibrational configurations as a seed space. As a proof-of-concept, we demonstrate a hybrid, quantum-classical computational workflow, in which a quantum sampling algorithm provides the seed. Our vibrational wave function analysis package ViBra, equipped with a graphical interface, is available at https://github.com/raphafe96/ViBra.

quant-ph↗

arXiv2025

Variational simulation of quantum phase transitions induced by boundary fields

The characterization of quantum phase transitions is a fundamental task for the understanding of quantum phases of matter, with a number of potential applications in quantum technologies. In this work, we use digital quantum simulation as a resource to theoretically and experimentally study quantum phase transitions. More specifically, we implement the variational quantum eigensolver (VQE) algorithm to the one-dimensional spin-$1/2$ transverse-field Ising chain in the presence of boundary magnetic fields. Such fields can induce a rich phase diagram, including a first-order line and also a continuous wetting transition, which is a quantum version of the classical wetting surface phenomenon. We present results for noiseless simulations of the associated quantum circuits as well as hardware results taken from a superconducting quantum processor. For different regions of the phase diagram, the quantum algorithm allows us to predict the critical value of the magnetic fields responsible for either the first or second-order transitions occurring in the system.

quant-ph↗

arXiv2025

Computing band gaps of periodic materials via sample-based quantum diagonalization

A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if correlations are not properly accounted for. Here, we report a sample-based quantum diagonalization workflow for simulating electronic states of periodic materials, and for predicting their band gaps. To that end, we devise a general lattice Hamiltonian representation in which material-specific, electronic interaction parameters are obtained self-consistently. Two exemplar, wide-gap materials - hafnium dioxide and zirconium dioxide - are expressed as quantum circuits that leverage the lattice representation with a materials-specific parametrization. We sample the quantum circuits on a state-of-the-art, superconducting quantum processor and diagonalize the lattice Hamiltonian in the reduced configuration subspaces with standard techniques. Our method outperforms select quantum-chemical benchmarks as well as approaches based on density functional theory, the standard reference in materials simulation of solids. Importantly, the quantum-computed band gap predictions for the two dielectrics agree with independent lab experiments. In essence, quantum-classical hybrid simulation workflows on pre-fault tolerant quantum computers produce useful, experimentally verifiable property predictions in applied materials science.

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