Saad Yalouz

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• PhD in Physics
• CNRS researcher at University of Strasbourg

Based on the operatorial formulation of perturbation theory, the dynamical properties of a Frenkel exciton coupled with a thermal phonon bath on a star graph are studied. Within this method, the dynamics is governed by an effective Hamiltonian which accounts for exciton–phonon entanglement. The exciton is dressed by a virtual phonon cloud, whereas...

Based on the operatorial formulation of the perturbation theory, the properties of an exciton coupled with optical phonons on a star graph are investigated. Within this method, the dynamics is governed by an effective Hamiltonian, which accounts for exciton-phonon entanglement. The exciton is dressed by a virtual phonon cloud whereas the phonons ar...

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 the context of quantum chemistry as a type of multiconfiguration self-consistent field (MCSCF) electronic-structure approach, exhibits a propensity to produce an ab initio...

Recent theoretical studies have shown that placing a spin‐crossover ion in a field of radical ligands can induce local superpositions of spin states (see Ref. [1,2]). The stability of this phenomenon, termed spinmerism, is called into question when spin‐orbit coupling is included. Thus, we investigate the competition between spinmerism and spin‐orb...

The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction of effective Hamiltonians drives the definition of approximate model functions and energies in a multi-state Rayleigh–Schrödinger perturbative scheme. A second step take...

In recent studies by Yalouz et al. [J. Chem. Phys. 157, 214112 (2022)] and Sekaran et al. [Phys. Rev. B 104, 035121 (2021) and Computation 10, 45 (2022)], density matrix embedding theory (DMET) has been reformulated through the use of the Householder transformation as a novel tool to embed a fragment within extended systems. The transformation was...

The numerical cost of variational methods suggests using perturbative approaches to determine the electronic structure of molecular systems. In this work, a sequential construction of effective Hamiltonians drives the definition of approximate model functions and energies in a multi-state Rayleigh-Schr\"odinger perturbative scheme. A second step ta...

In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (DMET) has been reformulated through the use of the Householder transformation as a novel tool to embed a fragment within extended systems. The transformation was applied...

In this work, the dynamics of a quantum walker on glued trees is revisited to understand the influence of the architecture of the graph on the efficiency of the transfer between the two roots. Instead of considering regular binary trees, we focus our attention on leafier structures where each parent node could give rise to a larger number of childr...

Perturbative methods are attractive to describe the electronic structure of molecular systems because of their low-computational cost and systematically improvable character. In this work, a two-step perturbative approach is introduced combining multi-state Rayleigh-Schrödinger (effective Hamiltonian theory) and state-specific Brillouin-Wigner sc...

In an extended star with peripheral defects and a core occupied by a trap, it has been shown that exciton-mediated energy transport from the periphery to the core can be optimized [S. Yalouz et al., Phys. Rev. E 106, 064313 (2022)]. If the defects are judiciously chosen, then the exciton dynamics is isomorphic to that of an asymmetric chain and a s...

In an extended star with peripheral defects and a core occupied by a trap, it has been shown that exciton-mediated energy transport from the periphery to the core can be optimized [S. Yalouz et al. Phys. Rev. E 106, 064313 (2022)]. If the defects are judiciously chosen, the exciton dynamics is isomorphic to that of an asymmetric chain and a speedup...

Quantum entanglement between the spin states of a metal center and radical ligands is suggested in an iron(II) [Fe(dipyvd)2]2+ compound (dipyvd = 1-isopropyl-3,5-dipyridil-6-oxoverdazyl). Wave function ab initio (Difference Dedicated Configuration Interaction, DDCI) inspections were carried out to stress the versatility of local spin states. We nam...

The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbital optimization to produce state-specific orbitals. The approach faithfully recovers the excitation energy of a four-electron Hubbard trimer, where...

The Cover Feature illustrates the multidisciplinary vision of quantum technology research in the context of spin‐molecular qubit development. Starting with a metal‐ligand complex (chemistry), we study by means of a model (physical‐chemistry) how to use the local spin degrees of freedom of the molecule entangled by a spinmerism phenomenon to develop...

We study the quantum dynamics of a photoexcitation uniformly distributed at the periphery of an extended star network (with NB branches of length LB). More specifically, we address here the question of the energy absorption at the core of the network and how this process can be improved (or not) by the inclusion of peripheral defects with a tunable...

The ‘QuantNBody’ package is a Python toolkit for quantum chemists/physicists interested in methods development to study quantum many-body problems ranging from electronic structure to condensed matter theory. It provides a quick and easy way to build matrix representations of bosonic and fermionic quantum many-body operators (e.g., Hamiltonians, sp...

Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for embedding local molecular fragments [see Sekaran et al., Phys. Rev. B 104, 035121 (2021) and Sekaran et al., Computation 10, 45 (2022)]. In this work, we present an extension of this approach to the more general case of multi-orbi...

The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbitals optimization to produce state-specific orbitals. The approach faithfully recovers the excitation energy of afour-electron Hubbard trimer, where...

Molecular platforms are regarded as promising candidates in the generation of units of information for quantum computing. Herein, a strategy combining spin‐crossover metal ions and radical ligands is proposed from a model Hamiltonian first restricted to exchange interactions. Unusual spin states structures emerge from the linkage of a singlet/tripl...

We study the quantum dynamics of a photo-excitation uniformly distributed at the periphery of an extended star network (with $N_B$ branches of length $L_B$). More specifically, we address here the question of the energy absorption at the core of the network and how this process can be improved (or not) by the inclusion of peripheral defects with a...

Quantum entanglement between the spin states of a metal centre and radical ligands is suggested in an iron(II) [Fe(dipyvd)$_2$]$^{2+}$ compound (dipyvd = 1-isopropyl-3,5-dipyridil-6-oxoverdazyl). Wavefunction \textit{ab initio} (Difference Dedicated Configuration Interaction, DDCI) inspections were carried out to stress the versatility of local spi...

Recently, some of the authors introduced the use of the Householder transformation as a simple and intuitive method for the embedding of local molecular fragments (see Sekaran et. al., Phys. Rev. B 104, 035121 (2021), and Sekaran et. al., Computation 10, 45 (2022)). In this work, we present an extension of this approach to the more general case of...

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 chemistry. Despite the enormous potential of these methods, the accurate description of both dynamical and static correlation effects within a single and in-principle-exact ap...

Molecular platforms are regarded as promising candidates in the generation of units of information for quantum computing. Herein, a strategy combining spin-crossover metal ions and radical ligands is proposed from a model Hamiltonian first restricted to exchange interactions. Unusual spin states structures emerge from the linkage of a singlet/tripl...

The technological revolution brought about by quantum computers promises to solve problems with high economical and societal impact that remain intractable on classical computers. While several quantum algorithms have been devoted to solve the many-body problem in quantum chemistry, the focus is on wavefunction theory that is limited to relatively...

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 chemistry. Despite the enormous potential of these methods, the accurate description of both dynamical and static correlation effects within a single and in-principle-exact ap...

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, especially from the perspective of devices available in the near term. In this context, the development of efficient quantum circuit ansatze to encode a many-body wavefunctio...

In Ref. [S. Yalouz et al. ,Quantum Sci. Technol. 6, 024004 (2021).], we introduced the original idea of a hybrid quantum-classical algorithm, so-called state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE), able to treat several electronic states on an equal footing based on the combination of two main algorithms: (1) a state...

Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of noisy-intermediate scale quantum devices over their classical counterpart. Significant improvements have been made recently to simulate the time-evolution operator U(t)=eiĤt, where Ĥ is the electronic struct...

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, especially from the perspective of devices available in the near term. In this context, the development of efficient quantum circuit ansatze to encode a many-body wavefunctio...

Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of Noisy-Intermediate Scale Quantum (NISQ) devices over their classical counterpart. Significant improvements have been made recently to simulate the time-evolution operator $U(t) = e^{i\mathcal{\hat{H}}t}$ whe...

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. In spite of the success of variational hybrid quantum/classical algorithms in providing accurate energy profiles for small molecules, careful considerations are still re...

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. In spite of the success of variational hybrid quantum/classical algorithms in providing accurate energy profiles for small molecules, careful considerations are still re...

Using a tight binding model, we investigate the dynamics of an exciton on a disordered extended star graph whose central site acts as an energy trap. When compared with what happens in an ordered network, our results reveal that the disorder drastically improves the excitonic absorption that becomes complete. Moreover, we show the occurrence of an...

Cette thèse théorique s'inscrit dans l'univers de l'Informatique quantique et celui du transfert d'énergie. Nous étudions le transport quantique d'un exciton utilisé dans le but de véhiculer une information quantique, ou de l'énergie, sur des graphes moléculaires complexes. Dans ce contexte, nous nous intéressons aux effets de différents environnem...

A tight-binding model is introduced for describing the dynamics of an exciton on an extended star graph whose central node is occupied by a trap. On this graph, the exciton dynamics is governed by two kinds of eigenstates: many eigenstates are associated with degenerate real eigenvalues insensitive to the trap, whereas three decaying eigenstates ch...

A method combining perturbation theory with a simplifying ansatz is used to describe the exciton-phonon dynamics in complex networks. This method, called PT*, is compared to exact calculations based on the numerical diagonalization of the exciton-phonon Hamiltonian for eight small-sized networks. It is shown that the accuracy of PT* depends on the...