ETSF


The ETSF is a knowledge center for theoretical spectroscopy nanotube and a network of researchers carrying out state-of-the-art research on theoretical and computational methods for studying electronic and optical properties of materials. The ETSF gathers the experience and know-how of more than 200 researchers in Europe and the United States, facilitating collaborations and rapid knowledge transfer. Highly efficient computational software plays a crucial role in bridging the gap between theoretical methods and real applications.


Forthcoming Webinars

The random-phase approximation (RPA) is a successful, but computationally costly, many-body approach to compute the electronic correlation. In this talk I will…

Recent blog posts

Dear All,

We are happy to announce that on June 14-18, 2021 we will hold the 2021 Virtual School on Electron-Phonon Physics and the EPW code. This is the second event of a series that started in 2018 with the…

At a time when many scientists and students are taking advantage of enforced isolation at home to learn new skills, ETSF scientists*

Forthcoming events

The ETSF Informal Meeting 2023 takes place in Amsterdam, Science Park, from Monday 15th to Wednesday 17th of May. An extra day (Thursday 18th) is optional for discussions among the participants in smaller groups. 

 

This is an informal meeting that will focus on ongoing work, open questions and challenges in method development in an atmosphere that encourages lively discussions among the participants. With this in mind, we will ask speakers and chairpersons to stick to the spirit of “short talks, long discussions”. There will also be a poster session on Tuesday afternoon. 


Possible topics are: advances in methods for the calculation of electronic and optical properties, coherence and decoherence in out-of-equilibrium systems, electron-phonon coupling and polarons, quantum embedding and density-functional theory for excited states, time-dependent DFT, real-time simulations and dynamics of complex systems, first-principles description of complex excitations, etc.

 

 

 

Job offers

Excitonic properties of structurally inhomogeneous 2D materials

A 24 month post-doctoral position is open starting from January 2023 in a joint research program gathering the Service de Physique de l’Etat Condensé at CEA-Saclay (first 12 months) and the Laboratoire d’Etude des Microstructures at Onera-Châtillon (second half of the position). Both are located in the Paris area, France.

Subject description:

Since graphene takeoff in the 2000’s, the field of two-dimensional systems has been gradually enriched by new materials, such as hexagonal boron nitride, dichalcogenides or black phosphorus. Despite the progress done in the investigation of the fundamental properties of these materials and their heterostructures, the door is still wide open to explore new effects with active 2D materials. In particular, these nearly zero thickness materials exhibit novel mechanisms to generate, detect, broadcast and control optical signals with possible technological applications in photonics, light harvesting, signal processing, and alike.

In this project, optical properties of different 2D materials will be studied at the atomic scale using computer simulations. The theoretical framework will rely on many-body equations describing the electronic structure and its excitations, in particular the excitonic effects (the Bethe-Salpeter equation). The equations will be solved by means of ab initio simulation packages (for instance Quantum Espresso and Yambo) and appropriate tight-binding models which provide physical insight and can be easily extended to complex morphologies (defects, interfaces, deformations, disorder). Questions to be addressed concern the calculation and analysis of the excitonic properties of twisted hBN bilayers and graphene-based anti-dot lattices. The development of the project will be carried out in close collaboration with experimental partners.

Skill requirements and experience:

Applicants should hold a Ph.D. degree in condensed matter physics, materials science or physical chemistry by less than one year. Strong experience in the use of standard ab initio software and/or tight-binding models is mandatory, with an interest in optical response calculations (RPA and beyond, BSE,...). We also prioritize candidates with experience in code development and modeling. The total duration of previous post-doctoral contracts can not exceed one year.

Application procedure:

Qualified candidates should send their curriculum vitae, the list of publications and a description of their research experience and interests to sylvain.latil@cea.fr and lorenzo.sponza@onera.fr .

Excitonic properties of structurally inhomogeneous 2D materials

A 24 month post-doctoral position is open starting from January 2023 in a joint research program gathering the Service de Physique de l’Etat Condensé at CEA-Saclay (first 12 months) and the Laboratoire d’Etude des Microstructures at Onera-Châtillon (second half of the position). Both are located in the Paris area, France.

Subject description:

Since graphene takeoff in the 2000’s, the field of two-dimensional systems has been gradually enriched by new materials, such as hexagonal boron nitride, dichalcogenides or black phosphorus. Despite the progress done in the investigation of the fundamental properties of these materials and their heterostructures, the door is still wide open to explore new effects with active 2D materials. In particular, these nearly zero thickness materials exhibit novel mechanisms to generate, detect, broadcast and control optical signals with possible technological applications in photonics, light harvesting, signal processing, and alike.

In this project, optical properties of different 2D materials will be studied at the atomic scale using computer simulations. The theoretical framework will rely on many-body equations describing the electronic structure and its excitations, in particular the excitonic effects (the Bethe-Salpeter equation). The equations will be solved by means of ab initio simulation packages (for instance Quantum Espresso and Yambo) and appropriate tight-binding models which provide physical insight and can be easily extended to complex morphologies (defects, interfaces, deformations, disorder). Questions to be addressed concern the calculation and analysis of the excitonic properties of twisted hBN bilayers and graphene-based anti-dot lattices. The development of the project will be carried out in close collaboration with experimental partners.

Skill requirements and experience:

Applicants should hold a Ph.D. degree in condensed matter physics, materials science or physical chemistry by less than one year. Strong experience in the use of standard ab initio software and/or tight-binding models is mandatory, with an interest in optical response calculations (RPA and beyond, BSE,...). We also prioritize candidates with experience in code development and modeling. The total duration of previous post-doctoral contracts can not exceed one year.

Application procedure:

Qualified candidates should send their curriculum vitae, the list of publications and a description of their research experience and interests to sylvain.latil@cea.fr and lorenzo.sponza@onera.fr .

Recent ETSF publications

R. Cardia, G. Cappellini, M. Valentini, E. Pieroni; A combined molecular dynamics simulation and DFT study on mercapto-…Physical chemistry chemical physics : PCCP 24, 25547-25554, (2022).
F. Pavosevic, A. Rubio; Wavefunction embedding for molecular polaritons, Journal of Chemical Physics 157, 094101, (2022).
L. Sun, M.A.L. Marques, S. Botti; Prediction and Characterization of Graphitic Structures at Diamond…Journal of Physical Chemistry C 126, 15019-15029, (2022).
S. Builes, F. Calle-Vallejo, R. Urrego-Ortiz; Automated versus Chemically Intuitive Deconvolution of Density…Industrial and Engineering Chemistry Research 61, 13375-13382, (2022).