Projects


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 project, with a copy of your transcript. Be aware that all the master students are required to attend all the group meetings and recommended seminars.



Bachelor Projects

Several of the master projects 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.



Modelling of fuel combustion

The aim of the project is to model fuel combustion of different mixtures of hydrocarbons. Different methodologies will have to be explored, in order for the desired level of accuracy and system size to be reached.

Required skills/knowledge for the project:

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

Desired but not required skills:

  • Experience with Quantum Espresso simulations.
  • Experience with Lammps simulations.

For more detailed information on the project please contact James Moraes de Almeida.


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: James Moraes de Almeida, 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


Design and discovery of novel 2D materials

Two-dimensional materials have sparked outstanding enthusiasm in the scientific community, providing a novel paradigm in condensed-matter physics and materials science. Graphene, transition metal dichalcogenides, and black phosphorus are nothing but the tip of the iceberg of a rapidly increasing family of 2D materials with exceptional electronic, optical, and mechanical properties. A major effort is taking place at THEOS to systematically expand the list of 2D materials through the computational exfoliation of parent layered crystals. We have currently identified hundreds of novel 2D materials and we are now investigating their electronic, mechanical, thermal and topological properties, looking for exceptional materials for next-generation technological applications.

If you are interested in this field please contact one of the following people:
Davide Campi, Marco Gibertini, Nicolas Mounet, Thibault Sohier, Antimo Marrazzo


Visualization plugins for the Materials Cloud platform

Our group, in collaboration with Bosch RTC in the USA, 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 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. 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

Contact: Giovanni Pizzi, Snehal Waychal, Fernando Gargiulo


Big-data study of large datasets using advanced analysis techniques

We have very large database both of long ab-initio molecular dynamics simulations of perovskites, and of charge densities of tens of thousands of materials. In this project, big-data analysis (possibly using also Apache Spark or similar cluster-technologies, if the student is interested) will be used by the student to extract trends and relevant physical information, for a better understanding of the microscopic dynamics of these materials, and to automatically detect important features of materials systems.

Contact: Giovanni Pizzi


First-principles many-body perturbation theory simulations of materials

The capability to design materials using first-principles simulations is dramatically dependent on the degree of accuracy of the simulations employed. Among the state-of-the simulations techniques, many-body perturbation theory at the GW level provides a good compromise between accuracy and computational cost for predicting many electronic properties of materials. The student will learn how to perform many-body perturbation theory simulations of materials and how to predict important electronic properties.

If you are interested in this field please contact one of the following people:
Antimo Marrazzo, Gianluca Prandini


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. 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.

Contact: Iurii Timrov, Matteo Cococcioni


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, Ngoc Linh Nguyen


Calculating elastic properties for piezoelectric crystal structures

In the THEOS group we specialise in high-throughput calculations (typically 10s of thousands) using quantum mechanical methods, most notably density functional theory. Elastic (bulk modulus, stress tensor) properties are fairly easy to compute and tell us a lot about a material. However some non-centrosymmetric insulating systems exhibit piezoelectricity, meaning that they form an electric field in response to stress (e.g. being squeezed). This in turn affects the elastic properties and it's this feedback that must be explicitly considered in our calculations which is rarely done. The goals of this project are threefold:

  • To derive the additional terms in the elastic properties equations that take into account the effects of piezoelectricity
  • To augment an existing python elastic properties workflow to carry out the correct calculation when systems that can exhibit piezoelectricity are detected
  • To perform a high-throughput study on piezoelectric materials to test the workflow and compare to previous calculations and experiments resulting in an estimate of how much the elastic properties are typically affected by piezoelectricity

The student should have both good analytical and programming skills.

Contact: Martin Uhrin