My Research

Quantum computing for quantum chemistry

keywords :

Quantum algorithm - Quantum many-body systems - Quantum chemistry

In quantum computing, the challenge lies in developing new computational methods called "quantum algorithms" that leverage the laws of quantum mechanics (superposition, entanglement, etc.) to address complex scientific problems. In my research, I concentrate on crafting quantum algorithms to access properties of strongly correlated quantum many-body systems, including spectra, gradients, and state structures. My focus primarily centers on ab initio Hamiltonians from quantum chemistry, but I also delve into model Hamiltonians from condensed matter theory.

Methodology for quantum many-body systems

keywords : 

Wave Function Theory - Quantum embedding - Orbital optimisation- 

I am also involved in the development of Wave Function Theory, with a particular emphasis on topics like optimal orbitals and quantum embedding theory. As an example, the concept of "embedding" aims to simplify an electronic structure problem through a strategic fragmentation of a system (for instance, breaking down a large molecule into molecular subunits). This approach allows us to retrieve information, such as the ground state energy, by focusing on local calculations for each fragment rather than simulating the entire system.

Computational physics/chemistry 

keywords : 

Many-body systems - Exact diagonalisation - Configuration interaction - Bosons - Fermions

I am interested in developing numerical tools for studying complex quantum systems. Recently, I initiated the development of a Python package named QuantNBody. Its role is to provide numerical tools that facilitate simulations using second quantization for the study or teaching of quantum many-body systems, while also granting access to useful objects (e.g., reduced density matrices, spin-operators). This package has been designed to address various types of N-body systems composed of fermionic and bosonic particles.

If you are interesting in QuantNBody, click here to get access to the code :  Let's GO !

Quantum transport and Open quantum systems

keywords :

open quantum systems - quantum information transfer - energy transfer - complex graphs 

I am also interested in the study of quantum transport to convey either energy or quantum information. More precisely, I focus on model Hamiltonians to investigate the quantum dynamics of excited states called "excitons" on complex molecular networks. In my work, the exciton is always treated as an open quantum system whose dynamics is influenced by the presence of an external environment (e.g., phonons, continuum). In this framework, I pay specific attention to the effects of the topology of the networks and the external environment on the exciton delocalization.