Apr 15

Spring School Computational Tools: Day 2 – VASP

On this second day of our spring school, the first ab initio solid state code is introduced: VASP, the Vienna Ab initio Simulation Package.

Having worked with this code for almost a full decade, some consider me an expert, and as such I had the dubious task of providing first contact with this code to our participants. Since all basic aspects and methods had already been introduced on the first day, I mainly focused on presenting the required input files and parameters, and showing how these should be tweaked for some standard type solid state calculations. Following this one-hour introduction, in which I apparently had not yet scared our participants too much, all participants turned up for the first hands-on session, where they got to play with the VASP program.

In the afternoon, we were delighted to welcome our first invited speaker, straight from the VASP-headquarters: Dr. Martijn Marsman. He introduced us to advanced features of VASP going beyond standard DFT. He showed the power (and limitations) of hybrid-functionals and introduced the quasi-particle approach of GW. We even went beyond GW with the Bethe-Salpeter equations (which include electron-hole interactions). Unfortunately, these much more accurate approaches are also much more expensive than standard DFT, but there is work being done on the implementation of a cubic scaling RPA implementation, which will provide a major step forward in the field of solid state science. Following this session, a second hands-on session took place where exercises linked to these more advanced topic were provided and eagerly tried by many of the more advanced participants.

2 pings

  1. Spring School Computational Tools: Day 4 – Gaussian » The Delocalized Physicist

    […] having focused on solids during the previous two days of our spring school, using either VASP (Tuesday) or ABINIT (Wednesday), today’s focus goes to molecules, and we turn our attention to the […]

  2. Spring School Computational Tools: Day 5 – CP2K » The Delocalized Physicist

    […] science. However, this was no reason to sit back and relax. After having been introduced into VASP (day-2) and ABINIT (day-3) for solids, and into Gaussian (day-4) for molecules, today’s code (CP2K) […]

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