Chemistry & Materials Modeling workshop for TU Delft: 21 + 22 January 2021

Program, slides, input &output files

Slides and relevant files will be made available for download from links in the program below. The zip files containing input, output & result files can be a few MB.

Thursday 21 January – introduction

• 9.00-9.10 am: opening by DCSE director Kees Vuik
• 9.10-9.30 am: intro SCM & Amsterdam Modeling Suite (F)
• 9.30-10.00 am: GUI, simple molecular calculations (files) (F)
• 10.00-10.30 am: materials 1: bulk, surfaces, DOS (T)
• 10.30-10.45am: break
• 10.45-11.30 am: transition states 1 (files) (T)
• 11.30-noon: ReaxFF and MD 1 (O)
• noon-12.20: break
• 12.20-12.45: COSMO-RS 1: fluid thermodynamics (N)
• 12.45-13.00: Q&A day 1

Friday 22 January – advanced

• 9.00-9.45 am: Transition states 2: more tips & tricks (files) (F)
• 9.45-10.30 am: ReaxFF and MD 2: thermoset polymers  (files) (O)
• 10.30-10.45 am: break
• 10.45-noon: materials 2: COOP, stress (files) (T)
• noon-12.20: break
• 12.20-12.40: COSMO-RS 2: optimization, scripting, QSPR (N)
• 12.40-13.00: Q&A day 2, wrap up

Workshop scope

In this workshop, spanning 2 mornings at the end of January, you will learn how to set up, run and analyze calculations on molecules, surfaces, and bulk structures.

We will cover the molecular DFT code ADF, periodic DFT codes BAND and Quantum ESPRESSO, the fast and approximate DFTB module and reactive MD code ReaxFF.

Depending on interest we will study properties such as chemical reactions, NEXAFS, UV/VIS, band structures, dielectric function, charge transport, diffusion constants.

The workshop is for TU Delft students, PhD students, post-docs, and employees.
PhD students will earn 1 graduate school point upon completion.

The workshop was well received. Let us know if you would like a workshop to leverage your site license for the Amsterdam Modeling Suite!