Prof. Dr. Stefano Leoni (Cardiff University, School of Chemistry)

                     Prof. Dr. Giacomo Giorgi (D.I.C.A. Unipg)

Course Description

This course aims at giving an overview of molecular dynamics methods, including advanced techniques for enhanced sampling, free energy calculations, and the impact of machine learning on interatomic potentials. This will be accompanied by in-depth discussions of their application to relevant areas of energy conversion, storage and reactivity in materials devices.


Participate in Microsoft Team lessons via the following [link]

Course schedule (24 hours 4 CFU):

Monday Oct 18th 2021 (10 am – 1 pm)

Lecture 1 – MD, Foundation (6 hours)

  1. Molecular Dynamics, Fundamentals

  1. Foundation of Molecular Dynamics
  2. Equations of Motion, Ensembles, and Integrators
  3. Calculation of Interatomic Forces and Semi-empirical Methods
  4. Interatomic Potentials and Machine Learning


Monday Oct 18th 2021 (2 pm – 5 pm)

Workshop 1 – MD Simulations

Setup of Molecular dynamics calculations, examples of different ensembles and sampling. Examples around cp2k, use of classical and tight-binding potentials.

Wednesday Oct 20th 2021 (10 am – 1 pm)

Lecture 2 – MD, Advanced techniques (6 hours)

   2. Enhanced Sampling Methods

  1. Sampling Efficiency and the Rare Event Problem
  2. Metadynamics
  3. Transition Path Sampling
  4. Novel Ideas from Machine Learning

Friday Oct 22nd 2021 (2 pm – 5 pm)

Workshop 2 – Advanced MD Simulations

Preparation of metadynamics simulations, introduction to transition path sampling. Examples around cp2k and siesta, crystal structure prediction.

Wednesday Nov 3rd 2021 (10am-1pm)

Lecture 3 – Electronic a Phonon Transport (6 hours)

  3. Case Study 1: Thermoelectric materials

  1. Calculation of Transport Properties
  2. Electronic Transport
  3. Phonons and Figure of Merit
  4. Structural Aspects and Multiscale Approaches.


Wednesday Nov 03rd 2021 (2pm-5pm)

Workshop 3 – Wannier Functions

Geometry optimization and calculation setup in Siesta and Quantum Espresso.

Interface with Wannier90 for tight-binding models and transport calculations.

Examples on specific compounds.

Friday Nov 5th 2021 (10am-1pm)

Lecture 4 – Electrochemical Storage (6 hours)

  4. Case Study 2: Energy Storage in Battery Materials

  1. Battery Materials and Voltage Calculation
  2. Particle Diffusion and Ion Mobility
  3. Electronic and Ionic Transport
  4. Crystal Structure Prediction for Energy Materials


Friday Nov 5th 2021 (2pm-5pm)

Workshop 4 – Hubbard U and related tools, the role of correlation in Energy storage materials

Electronic calculations of correlated materials, use of Hubbard U and Hubbard U+V, perturbative evaluation of U and V, case studies, including structure optimization with Hubbard U, which can be extended into MD calculations and/or phonon calculations. 

Teaching materials (1, 2, 3, 4, 5)