Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo

Course/Event Essentials

Event/Course Start
Event/Course End
Event/Course Format
Online
Live (synchronous)

Venue Information

Country: Sweden
Venue Details: Click here

Training Content and Scope

Technical Domain
Level of Instruction
Intermediate
Advanced
Sector of the Target Audience
Research and Academia
Industry
HPC Profile of Target Audience
Application Users
Language of Instruction

Other Information

Organiser
Supporting Project(s)
MaX
Event/Course Description

Overview

This workshop will give a broad overview of important fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (QUANTUM ESPRESSOYambo and SIESTA). Participants will put their new knowledge to the test on the Leonardo EuroHPC JU supercomputer (https://leonardo-supercomputer.cineca.eu/hpc-system/) with theory sections and practical demonstrations and hands-on exercises.

In recent years, computing technologies underlying materials modelling and electronic structure calculation have evolved rapidly. High-performance computing (HPC) is transitioning from petascale to exascale, while individual compute nodes are increasingly based on heterogeneous architectures that every year become more diversified due to different vendor choices. In this environment, electronic structure codes also have to evolve fast in order to adapt to new hardware facilities. 

Nowadays, state-of-the-art electronic structure codes based on modern density functional theory (DFT) methods allow treating realistic molecular systems with a very high accuracy. However, due to the increased complexity of the codes, users need some extra skills in order to fully exploit their potential.