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LOBSTER School 2024

12 March - 14 March

LOBSTER School on Chemical Bonding Analysis

Motivation and overview

The need to understand why a particular material is stable or not is of paramount importance for computational materials science. Today, atomic-scale materials modelling is clearly dominated by high-performance density-functional theory (DFT) using plane waves and pseudopotentials, but understanding the often incredibly complex results frequently benefits from a thorough chemical-bonding analysis using local orbitals. This 3-day school will teach ~25 participants how to carry out chemical-bonding analysis in general. In particular, the computer program LOBSTER will be introduced, which has been designed to suit the needs of high-performance materials simulations by being able to process output from VASP, ABINIT and Quantum ESPRESSO. The school will be the fifth in a series of previous successful ones in Germany, China, Japan, and an online school during the COVID-19 pandemic. It is targeted at researchers from various fields of computational science such as chemistry, physics, and materials science.

Methods for chemical-bonding analysis

As the search for new materials based on increasingly CPU-affordable electronic structure calculations gathers pace, and the amount of data generated by high-throughput calculations continues to accumulate, it becomes important to develop effective quantitative techniques to make sense of this wealth of information. While electronic structure calculations, predominantly based on DFT, have proven increasingly reliable and useful in understanding and predicting the properties of solids, the intricate contribution of local bonding networks in these materials escapes the most commonly used DFT analysis tools. A standard tool to probe the local character of the material’s band structure is the projected density of states (PDOS). Unfortunately, the PDOS only provides information about where electrons reside in the material, and not about how much local interactions contribute to the cohesive energy of the material. The crystal orbital Hamilton population (COHP) analysis, developed by Dronskowski and Blöchl in 1993, allows one to quantify the energy contribution of individual atomic bonds to the total energy of the system (the bond strength). This tool has established itself as a widely used method for understanding existing and new materials, because it provides a detailed quantitative way to establish links between the (macroscopic) properties of a material and its microscopic structure.

Lecturers

Venue

The LOBSTER School 2024 will take place in the main campus of Aalto University, in the Helsinki metropolitan area. The School’s venue is Aalto Design Factory‘s Studio, Puumiehenkuja 5A, Espoo, 02150 Finland.

Aalto University is very well connected within the Helsinki metro area. The Otaniemi campus can be reached via metro (“Aalto University” stop) and the light rail (“Maari”, “Aalto-yliopisto” and “Otaranta” stops, from west to east). Please visit the website of HSL, the company operating the public transport system in the Helsinki metro area. This includes buses, the metro, trains, downtown trams, the light rail, and some municipal ferry services (e.g., to the Suomenlinna fortress island). Public transport in the Helsinki metro area is safe, clean and reliable. The easiest way to use the public transport system is to download the HSL app on your phone.

The Aalto University campus can be reached from Helsinki airport, e.g., by combining the train with the metro (changing at Helsinki’s Central Railway Station). Non-collective public transport options like taxis are also available, including popular apps like Uber; these are significantly pricier than collective transportations but might be more convenient depending on the situation (e.g., if you are in a hurry to reach the airport).

Schedule

This is the preliminary schedule. More detailed information will be provided later.

Tuesday 12 March Wednesday 13 March Thursday 14 March
9:00 – 9:30 Registration and welcome addresses (9:20 Miguel Caro & 9:25 Richard Dronskowski)
9:30 – 10:30 Chemical Bonding 101 (Richard Dronskowski) Charges, Madelung, Bond Indices, Polarizations (Peter Mueller) Defects, nanomaterials, amorphous matter (Volker Deringer)
10:30 – 11:00 Coffee break Coffee break Coffee break
11:00 – 12:30 Practical session: LOBSTER installation, first steps Practical session: advanced features and visualization Practical session: application of the previous session
12:30 – 14:00 Lunch break (participants pay for their own lunch – Maukas space reservation at 12:45) Lunch break (participants pay for their own lunch – Maukas space reservation at 12:45) Lunch break (participants pay for their own lunch – Arvo space reservation at 12:45)
14:00 – 15:00 LOBSTER nuts-and-bolts, plane waves & orbitals, projection to atomic orbitals (Daniel Schnieders) LOBSTER advanced, projection to molecular orbitals, other basis sets, magnetism LOBSTER automation (Janine George)
15:00 – 15:30 Coffee break Coffee break Coffee break
15:30 – 17:00 Practical session: basic features Practical session: more advanced features Practical session: application of the previous session
17:30 – 19:00 Poster session (takes place at the School of Chemical Engineering building’s upstairs lobby, Kemistintie 1)
18:30 – 20:30 Dinner @ Fat Lizard Restaurant Otaniemi

Participants

Name Institution Contact
Miguel Caro Aalto University miguel.caro@aalto.fi
Peter Müller RWTH Aachen University peter.mueller@ac.rwth-aachen.de
Hanwen Zhang University of Oxford
Javier Sanz Rodrigo DTU sanz@dtu.dk
Rajeev Dutt University of Warwick rajeev.dutt@warwick.ac.uk
Linh Tong Aalto University linh.tong@aalto.fi
Volker Deringer University of Oxford volker.deringer@chem.ox.ac.uk
Wanja Schulze University of Jena wanja.schulze@uni-jena.de
Nityasagar Jena Linköping University nityasagar.jena@liu.se
Ransel Barzaga Instituto de Astrofísica de Canarias
Scott Simpson St. Bonaventure University ssimpson@sbu.edu
Alyssa Santos St. Bonaventure University
Anson Thomas Indian Institute of Technology Roorkee anson_t@cy.iitr.ac.in
M.D. Hashan C. Peiris Binghamton University – State University of New York mpeiris1@binghamton.edu
Richard Dronskowski RWTH Aachen University
Divya Srivastava Turku University divya.srivastava@utu.fi
Pablo Castro Latorre University of Barcelona p.castrola@ub.edu
Elisa Damiani University of Bologna elisa.damiani4@unibo.it
Madhavi Dalsaniya Warsaw University of Technology madhavi.dalsaniya.dokt@pw.edu.pl
YiXu Wang RWTH Aachen University yixu.wang@ac.rwth-aachen.de
Edith Simmen ETH Zurich edith.simmen@mat.ethz.ch
Rafael Nunez Aalto University rafael.nunez@aalto.fi
Aleksandra Oranskaia KAUST aleksandra.oranskaia@kaust.edu.sa
David Schnieders RWTH Aachen University david.schnieders@ac.rwth-aachen.de
Neeraj Mishra Ben-Gurion University of the Negev neeraj@post.bgu.ac.il
Madhavi Dalsaniya Warsaw University of Technology madhavi.dalsaniya.dokt@pw.edu.pl
Rina Ibragimova Aalto University rina.ibragimova@aalto.fi
Munavvar Husain University of Warsaw
Janine George BAM Berlin

Online resources

  • LOBSTER website (for code download, etc.): http://cohp.de/
  • Github repository: https://github.com/davSchnieders/LOBSTERSchool
  • wxDragon fro visualization: Linux version; Windows version
  • Step-by-step procedure:
    1. Download and unpack the LOBSTER code
    2. Add the LOBSTER binary to your PATH: export PATH=/lobster_code_root_directory:$PATH
    3. Clone the github repo: git clone https://github.com/davSchnieders/LOBSTERSchool.git
    4. Download and unpack wxDragon
    5. Make the wxDragon binary executable (from within the wxDragon directory): chmod +x wxDragon
    6. Add the wxDragon binary to your PATH: export PATH=/wxDragon_code_root_directory:$PATH
  • To install LobsterPy, you can just do: pip install lobsterpy (under Ubuntu, you may also need to upgrade your requests package, e.g.: pip install requests==2.25.0)

Registration

The registration is now closed.

Local organizers

Sponsors

In addition to organization support by OCAMM, the LOBSTER School 2024 is financially supported by the Psi-K network, the Aalto University Deparment of Chemistry and Materials Science, and the Finnish CECAM node.

Details

Start:
12 March
End:
14 March
Event Category:
Website:
https://ocamm.fi/event/lobster-school-2024

Organizer

Miguel Caro
Email
miguel.caro@aalto.fi
View Organizer Website

Venue

Aalto Design Factory
Puumiehenkuja 5A
Espoo, 02150 Finland
+ Google Map
View Venue Website
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