FHI-aims Online Tutorials: Efficient dispersion-corrected hybrid DFT with FHI aims, Part 1

Описание: Learn how to simulate dispersion-corrected hybrid DFT with the ab-initio materials simulation package FHI-aims. In this part 1, we will introduce the basics concepts of crystal structure prediction.

0:00 Introduction
01:50 What is crystal structure prediction (CSP)?
03:50 The workflow for CSP with FHI-aims
04:25 The crystal forms of target XXII
05:18 Converting geometry files to the FHI-aims geometry.in format
06:15 Setting up PBE calculations with the TS, MBD-nl, and XDM dispersion corrections
09:06 PBE does not predict the correct stability ordering
10:58 Setting up PBE0 calculations with dispersion corrections, including restart files
14:13 PBE0 correctly predicts the stable crystal structure when the MBD-nl or XDM corrections are used

The recorded webinar talks by Dr. Volker Blum and Dr. Marcus Neumann:
   • FHI-aims Webinar: Efficient dispersion-cor...  
   • FHI-aims Webinar: Efficient dispersion-cor...  

The written version with step-by-step instructions including the scripts and solutions can be found here: https://fhi-aims-club.gitlab.io/tutor...

MolSSI intro to Python scripting: https://education.molssi.org/python_s...

Learn more about FHI-aims and acquire a license at our webpage: https://fhi-aims.org

FHI-aims tutorials: https://fhi-aims-club.gitlab.io/tutor...
GIMS GUI for FHI-aims: https://gims.ms1p.org

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