Efficient materials modelling on HPC with Quantum ESPRESSO, Yambo and BigDFT

Day 1 - MAX-CoE and Quantum ESPRESSO

Lectures
Tutorial: Quantum ESPRESSO on HPC systems

Day 2 - Quantum ESPRESSO and AiiDA

Lectures
Tutorial: Phonons, EELS and magnons for HPC and GPUs

Day 3 - Yambo

Lectures
Yambo tutorial: Quasiparticles in the GW approximation

Day 4 - BigDFT

Lectures
- Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
- Simulating Thousands of Atoms using Linear Scaling BigDFT
Introductory PyBigDFT tour - Basic functionalities and first calculations
Remote manager tutorial
Calculations with cubic-scaling BigDFT code
Calculations with linear-scaling BigDFT code

Reference

Quick Reference
Instructor’s guide

Efficient materials modelling on HPC with Quantum ESPRESSO, Yambo and BigDFT

Lectures
Edit on GitHub

Lectures

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

Simulating Thousands of Atoms using Linear Scaling BigDFT

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