Projects


These below are examples of projects our group can offer to Master and Bachelor students

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 master projects that we offer 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 at least two weeks before the EPFL registration deadline, with a copy of your transcripts and a short description of your competences and interests. The projects listed below are also suitable for EPFL master students who will take the course “Research project in materials I” (10 credits). 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.


Develop an active-learning AiiDA lab application for the Materials Cloud

The Materials Cloud is a modern web platform built to support researchers in sharing data with other researchers as well as performing computational research directly on the platform. For example, researchers can use the platform to carry out structure optimization and band gap calculations and then publish their results to make it accessible for follow-up investigations.

In this project, the student will develop a new AiiDA lab application that enables researchers to use previously calculated results to determine which calculations/simulations to carry out next (active learning)[1-3]. The first stage of the project involves the identification of a suitable benchmark study and the research of pertinent machine learning algorithms. The student will then need to develop a design document for the application and start implementing a prototype implementation. The final stage is the implementation of a polished version of the app which will then be published on the Materials Cloud platform.

[1] Xue, Balachandran, Yuan, Hu, Qian, Dougherty, Lookman, PNAS, 113, 47 (2016).

[2] Balachandran, Prasanna, Young, Lookman, Rondinelli, Nat. Comm. 8, 1 (2017).

[3] Dai, Bruss, Glotzer, arXiv:1803.03296 [Cond-Mat, Physics:Physics], (March 2018).

The student should have a background in materials science and engineering, but is free in identifying the specific research focus suitable to their strengths and interests.

This project requires advanced software development experience with Python and basic experience with Jupyter notebooks.

Contact: Simon Adorf


Visualization plugins for the Materials Cloud platform

Our group has been developing AiiDA (www.aiida.net), a platform to automate simulation of materials, store results in a database, analyse the results and share them. Moreover, we develop Materials Cloud (www.materialscloud.org), a rich web interface to expose the AiiDA database and show research results, as well as to provide simulation tools to researchers. These projects require that the student is already expert with python, including its object-oriented programming features.

Option 1: There is room for the students to choose a project to extend the functionalities to support researchers in the use of AiiDA via web interfaces, or to improve the web interface tools of Materials Cloud.

These projects require experience with JavaScript, HTML, CSS.

A non-exhaustive list of examples:

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

Option 2:

These project requires experience with python and jupyter.

Task: create interactive visualisations in python notebooks and/or as Materials Cloud tools (https://www.materialscloud.org/work/tools/options).

On possible example is the realisation of a tool that, given the Hamilonian parameters as obtained from a Wannier-Function calculation, can compute the interpolated band structure on the fly, and when zooming recalculates the band structure on the selected region, giving the illusion of an infinite-zoom capability. This project would help students in better understanding band structures, dealing with the interpolation of them from DFT calculations on denser grids using Wannier functions, and to put this knowledge together in a useful and advanced web tool.

Contact: Giovanni Pizzi, Snehal Waychal, Elsa Passaro


Quantum dynamical effects in correlated materials

Electronic structure calculations are fundamental to understand several physical properties of materials. For many ground state quantities, like the density or the total energy, density functional theory (DFT) is the way to go. However, to reproduce spectra that are measured, e.g., in photoemission experiments, DFT shows its limits, and more advanced theories are needed.

In this project, the student will approach electronic structure calculations from a theoretical perspective and apply DFT to a prototypical material. In a second stage, the study of more refined properties will be pursued, with an emphasis on dynamical quantum effects.

The project involves the use of the open-source software Abinit on Linux machines. A prior basic knowledge of Linux and bash scripting is recommended, as well as the main concepts of quantum mechanics applied to computational solid state physics. For that, the two courses MSE-423 and MSE-468 are strongly recommended.

Contact: Marco Vanzini


Engineering defect centers for quantum computing

The advent of quantum computers would revolutionise the scientific world. Industrial giants like IBM, Microsoft and Google, and a bigger and bigger number of researchers, are involved in a race for developing the technology to build a big and fault tolerant quantum computer. Among the most promising qubit candidates, defect centers in semiconductors stand out for the extremely long coherence time at room temperature. Thanks to their optical properties, these systems can be used successfully also for quantum communication (encrypt messages thanks to the laws of quantum mechanics) and quantum sensing (measuring very small quantities due to the extreme sensitivity to perturbations).

In this project, the student will perform electronic structure calculations to discover new defect centres in semiconductors. The first step consists in investigating the stability of the defects and their capability of storing quantum information. In a second stage, the defects will be engineered in order to overcome the limitations emerged in the first analysis.

The project involves the use of the software Quantum ESPRESSO on Linux machines. A prior basic knowledge of Linux and bash scripting is recommended, as well as the main concepts of quantum mechanics applied to computational solid state physics. For that, the two courses MSE-423 and MSE-468 are strongly recommended. The knowledge of the theory of quantum information is NOT required.

Contact: Francesco Libbi


Predicting screening parameters for fast Koopmans-compliant calculations

Density functional theory (DFT) is a go-to method for predicting the structural and spectroscopic properties of materials and molecules computationally. However, standard formulations of DFT exhibit some notable shortcomings, including the fact that they do not comply with Koopmans theorem.

Our group has been developing Koopmans-compliant functionals [1], an extension to DFT that complies with Koopmans theorem, making it far better at predicting quasiparticle-related quantities such as ionization potentials and electron affinities [2]. However, these calculations are relatively complicated, especially because we must first calculate a lot of screening parameters.

In this project, the student will investigate how we can streamline these complicated calculations. Specifically, they will investigate (a) if screening parameters can be accurately predicted from other system properties that are easier to calculate and (b) if these screening parameter estimates give sufficiently accurate ionization potentials and electron affinities.

This project will involve running calculations with Quantum Espresso on Linux machines. For this reason, prior familiarity with Linux is essential, as is completion of MSE-423 and MSE-468 or equivalent. Familiarity with python is also strongly recommended.

[1] G. Borghi et al., Koopmans-compliant functionals and their performance against reference molecular data, Phys. Rev. B 90, 075135 (2014).

[2] N. Colonna et al., Koopmans-compliant functionals and potentials and their application to the GW100 test set, J. Chem. Theory Comput. 15, 1905 (2019).

Contact: Edward Linscott