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.


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Special points in silicon have been envisioned as suitable components for quantum information technology. Conventional dopants, as phosphorus, have been already…

Recent blog posts

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

Job offers

2 PhD positions at U Utrech in topological materials or exciton physics/theoretical spectroscopy

We invite applications for two PhD positions at Utrecht University in first-principles modelling of topological materials or exciton physics/theoretical spectroscopy.

The research programme will be carried out in the team of Zeila Zanolli, at the Condensed Matter and Interfaces Group at the Debye Institute for Nanomaterials Science. The research concerns the use and development of advanced first-principles (ab initio) techniques to model nanoscale materials, with special focus on topological materials and applications in nanoelectronic and spintronic devices.  
Information on recent research activities can be found here: https://zeilazanolli.wordpress.com/home/

Info & Application:
https://www.uu.nl/en/organisation/working-at-utrecht-university/jobs/2-phd-positions-in-first-principles-modelling-of-topological-materials-or-exciton-physicstheoretical

 

Postdoc position in first-principles modelling of topological quantum materials

We invite applications for a Postdoctoral Research position at Utrech University in first-principles modelling of topological materials.

The research programme will be carried out in the team of Zeila Zanolli, at the Condensed Matter and Interfaces Group at the Debye Institute for Nanomaterials Science. The research concerns the use and development of advanced first-principles (ab initio) techniques to model nanoscale materials, with special focus on topological materials and applications in nanoelectronic and spintronic devices.

Information on recent research activities can be found here: https://zeilazanolli.wordpress.com/home/

Info & Application:

https://www.uu.nl/en/organisation/working-at-utrecht-university/jobs/postdoc-position-in-first-principles-modelling-of-topological-quantum-materials-10-fte

Postdoc position on development and application of excited-state and molecular dynamics methods

A Postdoc position is available at the Science Institute of the University of Iceland in the group of Prof. Hannes Jónsson, Dr. Gianluca Levi and Research Assistant Prof. Elvar Ö. Jónsson within a project supported by the Icelandic Research Fund.

Our group is at the forefront in the development of computational tools for atomistic modelling, including density functional techniques, molecular dynamics, multiscale solvation models and optimization strategies. The methods are applied to studies of the photophysics and reaction dynamics of systems relevant for photoconversion and catalysis.

Project
The project involves contributing to the development and implementation of a nonadiabatic molecular dynamics method based on a new approach for variational excited-state calculations using density functional theory within the GPAW program. The method will be used together with explicit solvent models to simulate photoinduced charge transfer and structural dynamics in solution. The simulations will assist the interpretation of time-resolved spectroscopy and scattering experiments carried out at synchrotrons and X-ray free electron laser facilities by our experimental collaborators at the Physics department of the Technical University of Denmark (DTU). The ultimate goal is to understand how atomic structure, electronic dynamics and solvation influence the functional properties of photoactive compounds within emerging areas of solar energy conversion (e.g. dye-sensitized solar cells, organic photovoltaics, photoswitching).

Requirements
Candidates must hold or be about to obtain a PhD in Chemistry or Physics, and have excellent communication skills. A long, documented experience with electronic structure calculations and/or molecular dynamics simulations is required. Programming skills and some experience in method development are desired. We are looking for highly motivated candidates, who can work independently and in a team.

We offer
The Postdoc position will give you the opportunity to accelerate your scientific career by working in a vibrant and international environment with high-profile collaborations. The University of Iceland is committed to promoting equality and diversity in all fields and strives to be at the forefront in all areas of equality. The appointment is for 1 year with possible extension.

To apply
Interested applicants are encouraged to send the following documents to Gianluca Levi (giale@hi.is): cover letter (maximum one page), CV including list of publications, list of three names and respective e-mail addresses for letters of recommendation.

Relevant literature
A. V. Ivanov et al. (2021) arXiv:2102.06542.2.
G. Levi et al. J. Chem. Theory Comput. 16, 6968–6982 (2020). DOI: 10.1021/acs.jctc.0c00597.3.
G. Levi et al. Phys. Chem. Chem. Phys. 22, 748-757 (2020). DOI: 10.1039/C9CP06086C.4.
K. Haldrup et al. Phys. Rev. Lett. 122, 63001 (2019). DOI: 10.1103/PhysRevLett.122.063001.5.
Levi et al. J. Phys. Chem. C122, 7100-7119 (2018). DOI: 10.1021/acs.jpcc.8b00301.6.
A. Dohn et al. J. Chem. Theory Comput.13, 6010–6022 (2017). DOI: 10.1021/acs.jctc.7b00621.

PhD position on development and application of excited-state and molecular dynamics methods

A 3-year PhD position is available at the Science Institute of the University of Iceland under the supervision of Prof. Hannes Jónsson, Dr. Gianluca Levi and Research Assistant Prof. Elvar Ö. Jónsson within a project supported by the Icelandic Research Fund.

Our group is at the forefront in the development of computational tools for atomistic modelling, including density functional techniques, molecular dynamics, multiscale solvation models and optimization strategies. The methods are applied to studies of the photophysics and reaction dynamics of systems relevant for photoconversion and catalysis.

Project
The project involves: (I) contributing to the development of new approaches for excited-state calculations within density functional theory and integrating them with molecular dynamics and explicit solvent models; (II) simulating photoinduced charge transfer and structural dynamics in solution; (III) assisting the interpretation of time-resolved spectroscopy and scattering experiments.

The ultimate goal is to understand how atomic structure, electronic dynamics and solvation influence the functional properties of photoactive compounds within emerging areas of solar energy conversion (e.g. dye-sensitized solar cells, organic photovoltaics, photoswitching). The successful candidate will be part of a collaboration with scientists at the Physics department of the Technical University of Denmark (DTU), who carry out ultrafast experiments at synchrotrons and X-ray free electron laser facilities to directly observe atomic motion in solution.

Requirements
Candidates must hold or be about to obtain a Master's degree in Physical Chemistry or Physics with excellent grades, and have good communication skills. Familiarity with programming languages and experience with electronic structure calculations and/or molecular dynamics are desired. We are looking for highly motivated candidates, who can work independently and in a team.

We offer
The position offers the opportunity to gain expertise in the theory and usage of state-of-the-art methods for atomistic modelling. We offer a rewarding and challenging job in a vibrant and international scientific environment. The University of Iceland is committed to promoting equality and diversity in all fields and strives to be at the forefront in all areas of equality. The salary covered by the funding source corresponds to approximately 360000 ISK per month (before tax).

To apply
Interested applicants are encouraged to send the following documents to Gianluca Levi (giale@hi.is): CV, a letter motivating the application (cover letter, maximum one page), grade transcripts, and list of two names and respective e-mail addresses for letters of recommendation.

Relevant literature
1. G. Levi et al. J. Chem. Theory Comput. 16, 6968–6982 (2020). DOI: 10.1021/acs.jctc.0c00597.
2. G. Levi et al. Phys. Chem. Chem. Phys. 22, 748-757 (2020). DOI: 10.1039/C9CP06086C.
3. K. Haldrup et al. Phys. Rev. Lett. 122, 63001 (2019). DOI: 10.1103/PhysRevLett.122.063001.
4. G. Levi et al. J. Phys. Chem. C 122, 7100-7119 (2018). DOI: 10.1021/acs.jpcc.8b00301.
5. A. Dohn et al. J. Chem. Theory Comput. 13, 6010–6022 (2017). DOI: 10.1021/acs.jctc.7b00621.

Recent ETSF publications

M. Hellgren, L. Baguet, M. Calandra, F. Mauri, L. Wirtz; Electronic structure of TiSe2 from a quasi-self-consistent G0W0… 103, 075101, (2021).
L. Sun, M.A.L. Marques, S. Botti; Direct insight into the structure-property relation of interfaces… 12, 811, (2021).
Z. Nourbakhsh, N. Tancogne-Dejean, H. Merdji, A. Rubio; High Harmonics and Isolated Attosecond Pulses from Mg O, 15, (2021).
J.A. Berger, P.-F. Loos, P. Romaniello; Potential Energy Surfaces without Unphysical Discontinuities: The… 17, 191-200, (2021).