366 citations · 1.2k across the 34 of their papers we have counts for
35 papers
Unified adiabatic and diabatic excited-state description via the ensemble-variational quantum eigensolver
Christophe Soule, Bruno Senjean, Benjamin Lasorne
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure…
Generalized local potential functional embedding theory of localized orbitals
Wafa Makhlouf, Bruno Senjean, Emmanuel Fromager
In this work we introduce a generalized flavor, in the sense of generalized Kohn-Sham density functional theory (gKS-DFT), of the recently derived local potential functional embedd…
How an Equi-ensemble Description Systematically Outperforms the Weighted-ensemble Variational Quantum Eigensolver
Akilan Rajamani, Martin Beseda, Benjamin Lasorne +1
Calculating excited states in chemistry is crucial to provide insight into photoinduced molecular behavior beyond the ground state, enabling innovations in spectroscopy, material s…
Statistical Benchmarking of Optimization Methods for Variational Quantum Eigensolver under Quantum Noise
Silvie Illésová, Tomáš Bezděk, Vojtěch Novák +2
This work investigates the performance of numerical optimization algorithms applied to the State-Averaged Orbital-Optimized Variational Quantum Eigensolver for the H2 molecule unde…
Ab Initio Polaritonic Chemistry on Diverse Quantum Computing Platforms: Qubit, Qudit, and Hybrid Qubit-Qumode Architectures
Even Chiari, Wafa Makhlouf, Lucie Pepe +5
Trying to export ab initio polaritonic chemistry onto emerging quantum computers raises fundamental questions. A central one is how to efficiently represent both fermionic and boso…
Quantum-computing within a bosonic context: Assessing finite basis effects on prototypical vibrational Hamiltonian spectra
Joachim Knapik, Bruno Senjean, Benjamin Lasorne +1
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of stro…
Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver
Silvie Illésová, Martin Beseda, Saad Yalouz +2
In the present work, we examine how the recent quantum-computing algorithm known as the state-average orbital-optimized variational quantum eigensolver (SA-OO-VQE), viewed within t…
Variational Quantum Subspace Construction via Symmetry-Preserving Cost Functions
Hamzat A. Akande, Alexandre Perrin, Bruno Senjean +1
Determining low-energy eigenstates in electronic many-body quantum systems is a key challenge in computational chemistry and condensed-matter physics. Hybrid quantum-classical appr…
Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain
Matthieu Vladaj, Quentin Marécat, Bruno Senjean +1
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic densi…
State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states
Martin Beseda, Silvie Illésová, Saad Yalouz +1
The electronic structure problem is one of the main problems in modern theoretical chemistry. While there are many already-established methods both for the problem itself and its a…
Neutral electronic excitations and derivative discontinuities: An extended -centered ensemble density functional theory perspective
Filip Cernatic, Pierre-François Loos, Bruno Senjean +1
This work merges two different types of many-electron ensembles, namely the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally-excited states, and the more recent …
Characterization of Excited States in Time-Dependent Density Functional Theory Using Localized Molecular Orbitals
Souloke Sen, Bruno Senjean, Lucas Visscher
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While…
Recursive relations and quantum eigensolver algorithms within modified Schrieffer--Wolff transformations for the Hubbard dimer
Quentin Marécat, Bruno Senjean, Matthieu Saubanère
We derive recursive relations for the Schrieffer--Wolff (SW) transformation applied to the half-filled Hubbard dimer. While the standard SW transformation is set to block-diagonali…
Toward Density Functional Theory on Quantum Computers?
Bruno Senjean, Saad Yalouz, Matthieu Saubanère
Quantum Chemistry and Physics have been pinpointed as killer applications for quantum computers, and quantum algorithms have been designed to solve the Schrödinger equation with th…
Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths
Bruno Senjean, Saad Yalouz, Naoki Nakatani +1
Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemi…
Performance comparison of optimization methods on variational quantum algorithms
Xavier Bonet-Monroig, Hao Wang, Diederick Vermetten +5
Variational quantum algorithms (VQAs) offer a promising path toward using near-term quantum hardware for applications in academic and industrial research. These algorithms aim to f…
Ensemble Density Functional Theory of Neutral and Charged Excitations
Filip Cernatic, Bruno Senjean, Vincent Robert +1
Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross-Oliveira-Kohn (GOK) and -centered ensembl…
Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver
Saad Yalouz, Emiel Koridon, Bruno Senjean +3
In this work, we introduce several technical and analytical extensions to our recent state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Ref…
Encoding strongly-correlated many-boson wavefunctions on a photonic quantum computer: application to the attractive Bose-Hubbard model
Saad Yalouz, Bruno Senjean, Filippo Miatto +1
Variational quantum algorithms (VQA) are considered as some of the most promising methods to determine the properties of complex strongly correlated quantum many-body systems, espe…
Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications
Emiel Koridon, Saad Yalouz, Bruno Senjean +3
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of Noisy-Intermediate Scale Quantum (NIS…
A state-averaged orbital-optimized hybrid quantum-classical algorithm for a democratic description of ground and excited states
Saad Yalouz, Bruno Senjean, Jakob Günther +3
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices.…
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
Bruno Senjean, Souloke Sen, Michal Repisky +2
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field appro…
Weight Dependence of Local Exchange-Correlation Functionals in Ensemble Density-Functional Theory: Double Excitations in Two-Electron Systems
Clotilde Marut, Bruno Senjean, Emmanuel Fromager +1
Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…