<font size=5 color=blueyellow>**MAX CoE/ENCCS Workshop on Efficient Materials Modelling on HPC with Quantum ESPRESSO, Siesta and Yambo -- Schedule**</font>

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**Mar. 11 - 15, 09:00 - 13:00 (CET), 2024**
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## General information

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**Links for the workshop**:
- This **HackMD page**: https://hackmd.io/@yonglei/max-enccs-workshop-2024-schedule
- **Lesson material**: https://enccs.github.io/max-coe-workshop/
- **Workshop page**: https://enccs.se/events/2024-03-efficient-materials-modelling-on-hpc/
- **Zoom link**:
- Workshop feedback form:
- **Workshop will be recorded but participant interactions edited out before publishing.**
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**Links for ENCCS**
- **ENCCS:** https://enccs.se/
- **Events**: https://enccs.se/events/
- **Newsletter**: https://enccs.se/newsletter
- Follow us on [**LinkedIn**](https://www.linkedin.com/company/enccs), [**Twitter**](https://twitter.com/EuroCC_Sweden), and [**YouTube**](https://www.youtube.com/@enccs)
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**Links for MaX CoE**
- **MaX CoE:** https://www.max-centre.eu/
- **MaX codes:** https://www.max-centre.eu/software/codes
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## Instructors and helpers

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**QUANTUM ESPRESSO**

- Pietro Davide Delugas (SISSA)
- Ivan Carnimeo (SISSA)
- Oscar Baseggio (SISSA)
- Fabrizio Ferrari Ruffino (CNR-IOM)
- Paolo Giannozzi (CNR-IOM, UniUD)
- Iurii Timrov (Paul Scherrer Institut)
- Laura Bellentani (CINECA)
- Tommaso Gorni (CINECA)
- Aurora Ponzi (CNR-IOM)

**SIESTA**
- Emilio Artacho (CIC NanoGUNE and University of Cambridge)
- Catalina Coll (ICN2)
- José Mª Escartín (ICN2)
- Roberta Farris (ICN2)
- Ernane de Freitas (ICN2)
- Alberto García (ICMAB-CSIC)
- Arnold Kole (Utrecht University)
- Nick Papior (DTU)
- Federico Pedron (ICN2)
- Miguel Pruneda (CINN-CSIC)
- José Ángel Silva Guillén (IMDEA Nanociencia)

**Yambo**
- D. Varsano (CNR-NANO)
- A. Ferretti (CNR-NANO)
- D. Sangalli (CNR-ISM)
- A. Guandalini (Univ. of Rome, La Sapienza)
- F. Paleari (CNR-NANO)
- M. D’Alessio (Univ. Modena and Reggio Emilia, CNR-NANO)
- G. Sesti (CNR-NANO)
- N. Spallanzani (CNR-NANO)

**Helpers**
- Yonglei Wang (ENCCS/LiU)
- Thor Wikfeldt (ENCCS/RISE)
- Apostolos Vasileiadis (ENCCS/RISE)
- Qiang Li (ENCCS/LiU)
- Wei Li (ENCCS/LiU)
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## Ice breaking question

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**What's your first name, and what's the most interesting projects you're working on these days?**

- Thor: contributing to organising a MAX/CoE workshop
- Esteban: Atomistic simulations of solid-liquid interfaces
- Paul: Modeling vibrational Electron Energy Loss Spectroscopy
- Yin-Ying: Atomistic simulation on high-entropy materials for energy storage
- Mateo: Using QE to calculate total energy of phosphatidylserine
- Apolinario: Investigating machine learning potentials using body-order expansions.
- Xichen: Using SIESTA to calculate electronic stopping power of a photovoltaic material.
- Ronaldo: Using Siesta to study electronic and optical properties of nanorods
- Arumona Edward: working on strong coupling in optical nanostructures.
- Vinicius Alves Bastos: I am modeling the electronic structure and excitonic properties of monolayer TMDs.
- Nicolas: Obtaining Wannier functions for conduction bands.
- Christos Tyrpenou: Using Quantum Espresso and YAMBO to calculate the electronic and excitonic properties of different perovskite related materials.
- Holger: Simulation of electrochemical processes
- Brian de Keijzer: Simulates high-harmonic generation in solids.
- Simone: I use Quantum Espresso to study interaction between solid surface and molecules of interest.
- Walter: DFT study of boron phosphide on Ag surfaces.
- Baker : simulating quantum transport in perovskites and parametirazation of its band structure.
- Mitra: Working on Topological superconductors.
- Reena: working on current induced spin polarization with siesta and on phonon bandstructures with quantum expresso
- Jakob: using QE to work on the simulation of energetic materials
- Francesca: I am studying the optical properties of graphitic carbon nitrides for water splitting using Yambo
- Abdelmajid: Phonon calculation in disordered alloys using Siesta and QE codes
- Matic: working in modeling surface phenomena with Quantum ESPRESSO
- Andrea: machine learning potentials to study photoexcited materials
- Pietro: I am working on correlated phases of graphitic carbon nitrides
- Alireza: Working on phonon dispersion of nitride and I want to work on phonon-electron coupling of some nitrides.
- Manish: working to understand the defects in oxides using cluster-expansion approach and DFT
- Noor Ul Ain: Working on calculations of electronic stopping power using SIESTA
- Basant Roondhe: learning SIESTA for transport calculations.
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## Schedule

### <font color=red>(Mar. 8) Day 0</font>

| Time | Content |
| :---------: | :-----: |
| 09:00-10:00 | Online HPC onboarding session to help participants login LB cluster |
| 13:00-14:00 | Online HPC onboarding session to help participants login LB cluster |

### <font color=red>(Mar. 11) Day 1 -- QUANTUM ESPRESSO</font>

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**https://hackmd.io/@yonglei/max-enccs-workshop-2024-day1**
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| Time | Content | Instructors |
| :---------: | :-----: | :---------: |
| 09:00-09:15 | Welcome and introduction to ENCCS | T. Wikfeldt / Y. Wang |
| 09:15-09:30 | Introduction to Max-CoE and MaX flagship codes | D. Varsano |
| 09:30-10:10 | Overview of QE suite of codes and main features | P. Delugas & I. Carnimeo|
| 10:10-10:25 | Coffee break | |
| 10:25-13:00 | PWSCF for HPC and GPU | O. Baseggio & A. Ponzi|

### <font color=red>(Mar. 12) Day 2 -- QUANTUM ESPRESSO</font>

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**https://hackmd.io/@yonglei/max-enccs-workshop-2024-day2**
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| Time | Content | Instructors |
| :---------: | :-----: | :---------: |
| 09:00-09:45 | Introduction to Density Functional Perturbation Theory | P. Giannozzi |
| 09:45-10:15 | Introduction to Time Dependent Density Functional Perturbation Theory | I. Timrov |
| 10:15-10:30 | Coffee break | |
| 10:30-13:00 | Phonons and time dependent properties on HPC and GPU | PH: I. Timrov & L. Bellentani; TD: T. Gorni & O. Baseggio |

### <font color=red>(Mar. 13) Day 3 -- SIESTA</font>

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**https://hackmd.io/@yonglei/max-enccs-workshop-2024-day3**
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| Time | Content | Instructors |
| :---------: | :-----: | :---------: |
| 09:00-09:45 | SIESTA basics | E. Artacho |
| 09:45-10:30 | A first contact with SIESTA: inputs, execution and outputs | F. Pedron + tutors |
| 10:30-10:45 | Coffee break | |
| 10:45-11:15 | Basis sets | M. Pruneda |
| 11:15-12:00 | Basis set optimization | F. Pedron + tutors |
| 12:00-13:00 | Convergence (K points, Mesh, Mixing) | C. Coll + tutors |

### <font color=red>(Mar. 14) Day 4 -- SIESTA</font>

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**https://hackmd.io/@yonglei/max-enccs-workshop-2024-day4**
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| Time | Content | Instructors |
| :---------: | :-----: | :---------: |
| 09:00-10:00 | Moving atoms: geometry optimization and beyond | E. de Freitas + tutors |
| 10:00-11:00 | Analysis tools | M. Pruneda + tutors |
| 11:00-11:15 | Coffee break | |
| 11:15-11:45 | Features available in siesta: spin-orbit couplings, TranSIESTA, and others | N. Papior |
| 11:45-13:00 | Pushing the boundaries of SIESTA: ELSI and PEXSI | A. García + tutors |

### <font color=red>(Mar. 15) Day 5 -- Yambo</font>

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**https://hackmd.io/@yonglei/max-enccs-workshop-2024-day5**
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| Time | Content | Instructors |
| :---------: | :-----: | :---------: |
| 09:00-09:20 | Overview of the Yambo code and its main features and performance | D. Sangalli |
| 09:20-10:00 | Introduction to GW approximation | A. Guandalini |
| 10:00-10:20 | Coffee break | |
| 10:20-13:00 | Hands-on tutorial: A guided tour through GW simulations (convergence, algorithms, parallel usage) |F. Paleari, A. Ferretti, D. Sangalli, M. D’Alessio, G. Sesti, N. Spallanzani, D. Varsano |

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## Code of Conduct

We strive to follow the [Contributor Covenant Code of Conduct](https://www.contributor-covenant.org/version/2/1/code_of_conduct/) to foster an inclusive and welcoming environment for everyone.
[](https://github.com/ENCCS/event-organisation/blob/main/CODE_OF_CONDUCT.md)

**In short**:
- Use welcoming and inclusive language
- Be respectful of different viewpoints and experiences
- Gracefully accept constructive criticism
- Focus on what is best for the community
- Show courtesy and respect towards other community members

Contact details to report CoC violations can be [found here](https://enccs.se/kjartan-thor-wikfeldt).

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