These below are examples of projects our group can offer to EPFL's Master and Bachelor students (EPFL only - you need to be a student here)

Bachelor Projects

Several of the master projects listed above and described below can be adapted to be a bachelor project. Even more so, a solid background in math/physics/programming is required - please email your request to the relevant project proposer, mentioning your grades in all classes relevant.

Master Projects

The projects that we offer in the group require a solid background in maths, physics, and programming. Therefore, anyone interested should first follow Prof. Nicola Marzari's course on Quantum Simulations of Materials (MSE468, spring semester). If interested, please contact the responsible for the organisation of the projects Michele Simoncelli, with a copy of your transcripts and a short description of your competences and interests. Be aware that all the master students are required to attend all the group meetings and recommended seminars, remote supervision is guaranteed in case of absence of places in the laboratory.

First-principles studies of strongly correlated materials

Strongly correlated materials are used for many important applications, including solar cells, Li-ion batteries, catalysis and others. Unfortunately, modeling their behavior through density functional theory (DFT) is particularly difficult due to the inability of most common approximate energy functionals to capture the effects of correlations. Corrective approaches are thus needed. In this project we propose the study of selected materials in this class (mostly transition-metal compounds) using an extended Hubbard-corrected DFT functional, called DFT+U+V [see e.g. the review by B. Himmetoglu et al., Int. J. Quant. Chem. 114, 14 (2014)], with on-site and inter-site interactions. Hubbard parameters will be computed using density functional perturbation theory [see I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)]. The project targets specifically systems for Li-ion batteries and complex oxides for electronic and photo-catalytic applications of which it investigates the electronic, structural and vibrational properties. For more information check here.

Contact: Iurii Timrov

Fluid phase diagrams with Nested Sampling

In this work we plan to perform classical molecular dynamics calculations employing the Nested Sampling algorithm to study the phase diagram of fluids under a variety of thermodynamical conditions.

Required skills/knowledge for the project:

  • Basic knowledge of linux terminal usage.
  • Basic programming skills (any language).
  • Classical mechanics.

Desired but not required skills:

  • Experience with Lammps simulations.
  • Experience of coding in Python.

For more detailed information on the project please contact: Robert Baldock

Electrocatalytic properties of alloy Nanoparticles

Large-scale implementation of energy supply from renewable power sources such as wind and sun necessitates to improve current technologies for electrochemical energy storage in the form of batteries or via fuel cells, e.g. via water splitting or CO2 reduction. Recent years have shown that, in many cases, an ab-initio based description of the electrochemical interface without solvent and surface electric field effects is insufficient for understanding electrocatalytic activity. Within THEOS, we have developed, implemented and interfaced a polarizable continuum model with the DFT code QuantumESPRESSO, which can capture important properties of the electrochemical environment and, in particular, allows us to simulate interface properties under realistic electrochemical conditions in an ab-initio framework, e.g. at a given applied potential. Our method is able to improve the description of simple metallic systems. We want to extend those studies towards electrochemical properties of alloys in order to potentially predict new materials for future fuel cells.

We are looking for talented and enthusiastic students who are interested in this field with a physics / materials science background and some experience in python programming and density functional theory / ab-initio calculations.

For more detailed information on the project please contact Nicolas Hoermann

Visualization plugins for the Materials Cloud platform

Our group, in collaboration with Bosch RTC in the USA, has been developing AiiDA (, a platform to automate simulation of materials, store results in a database, analyse the results and share them. Moreover, we are developing Materials Cloud, a rich web interface to expose the AiiDA database and show research results. This project requires that the student is already expert with (at least one) object-oriented programming language (AiiDA is written in Python and the Materials Cloud is written in JavaScript, HTML, CSS).

There is room for the students to choose a project. A non-exhaustive list of examples:

  • New visualizer plugins of data in the database, or of specific physical properties: see e.g. for crystal structures and Brillouin zones
  • graph browsing, or Graphical Query Builder to look into the database
  • advanced python tools to analyse calculation results

Contact: Giovanni Pizzi, Snehal Waychal, Elsa Passaro

Spectroscopic properties from Koopmans-compliant functionals

This project will be focused on the calculation of accurate spectroscopic properties through the machinery of Koopmans-compliant functionals, a class of orbital-density dependent functionals which are capable of correctly predicting charged excitations in condensed matter systems by removing the spurious self-interaction error contained in conventional density-functional approximations such as LDA and PBE. This project is aimed at investigating the predictive power of Koopmans-compliant functionals for ionization potentials, electron affinities and photoemission spectra of molecular systems and/or band structures of extended systems, for which the current state-of-the-art method, the GW approximation, will act as a reference.

Contact: Nicola Colonna