LOBSTER School on Chemical Bonding Analysis

The LOBSTER School on Chemical Bonding Analysis took place at Aalto University, Finland on 12-14 March 2024 and gathered over 30 participants. The purpose of the School was to introduce the theory and practicalities, as well as recent developments on both, behind the LOBSTER code. LOBSTER is a popular code that allows the user to perform “electronic structure reconstruction” in terms of localized projections of plane-wave-based wavefunctions, allowing a quantitative interpretation of the nature of chemical bonding in solids.

The School was organized locally by Dr Miguel Caro, Dr Rina Ibragimova and Dora Javor at Aalto University, as well as by the LOBSTER team led by Prof Richard Dronskowski (RWTH Aachen University). The LOBSTER team that visited Aalto was formed by Prof Dronskowski, Dr David Schnieders and Peter Mueller (all from Aachen). They presented the theory behind bonding analysis and gave practical tutorials on running the code. The core LOBSTER team was joined at the School by Prof Janine George (Jena University) and Prof Volker Deringer (University of Oxford) who gave lectures on how LOBSTER has been applied in materials research problems to understand bonding in these materials.

The School was sponsored by the Finnish CECAM node, the Psi-K charity and Aalto University’s Department of Chemistry and Materials Science.

The schedule and full list of participants are given below.


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


Note: these are the participants who agreed to have their details shared online.

Name Institution Contact
Miguel Caro Aalto University [email protected]
Peter Müller RWTH Aachen University [email protected]
Hanwen Zhang University of Oxford
Javier Sanz Rodrigo DTU [email protected]
Rajeev Dutt University of Warwick [email protected]
Linh Tong Aalto University [email protected]
Volker Deringer University of Oxford [email protected]
Wanja Schulze University of Jena [email protected]
Nityasagar Jena Linköping University [email protected]
Ransel Barzaga Instituto de Astrofísica de Canarias
Scott Simpson St. Bonaventure University [email protected]
Alyssa Santos St. Bonaventure University
Anson Thomas Indian Institute of Technology Roorkee [email protected]
M.D. Hashan C. Peiris Binghamton University – State University of New York [email protected]
Richard Dronskowski RWTH Aachen University
Divya Srivastava Turku University [email protected]
Pablo Castro Latorre University of Barcelona [email protected]
Elisa Damiani University of Bologna [email protected]
Madhavi Dalsaniya Warsaw University of Technology [email protected]
YiXu Wang RWTH Aachen University [email protected]
Edith Simmen ETH Zurich [email protected]
Rafael Nunez Aalto University [email protected]
Aleksandra Oranskaia KAUST [email protected]
David Schnieders RWTH Aachen University [email protected]
Neeraj Mishra Ben-Gurion University of the Negev [email protected]
Madhavi Dalsaniya Warsaw University of Technology [email protected]
Rina Ibragimova Aalto University [email protected]
Munavvar Husain University of Warsaw
Janine George BAM Berlin


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