PhD program Coordinator: 
Alessandro Silva

Students' representative:
Ivan Pasqua

Computational methods for quantum simulations of materials: Build your own electronic structure code
Hands-on Course given by Antimo Marrazzo, Pietro Delugas, Stefano de Gironcoli, Andrea Dal Corso
Term
2
Credit
4
Start Date
End Date
Room
131/003 (check CM calendar)

Program

This hands-on course introduces computational methods for quantum simulations of materials, guiding students from basic numerical quantum mechanics to building and optimizing their own electronic-structure code.
Students gain practical experience with Python, Fortran, Quantum ESPRESSO, high-performance computing, parallelization, GPUs, and automated materials workflows.
The course concludes with an introduction to materials informatics and a supervised computational project that can be connected to the student’s PhD research.

  1. Basic quantum mechanics on a computer [2 lectures  - Delugas]
  2. Building an electronic structure code in Python [6 lectures & hands-on sessions– Marrazzo, de Gironcoli and Dal Corso]
  3. A professional first-principles electronic structure code: Quantum ESPRESSO and its ecosystem
  4. High-performance computing: parallelism and GPUs [2 lectures  – Delugas]
  5. Optimize your electronic structure code [2 lectures & hands-on sessions – Delugas & Marrazzo]
  6. Introduction to materials informatics [2 lessons & hands-on sessions – Marrazzo]

The exam consists of a supervised project, which may be related to the student’s prospective PhD research. Students may also choose to combine the exam for this course with that of one of the Electronic Structure courses (I, II, or III).

NB: Check the CM Google calendar for the schedule.