Writing Electronic Structure Code

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SUMMARY

The discussion centers on the challenges of writing electronic structure code, specifically using Density Functional Theory (DFT) with tools like SIESTA and VASP. The user expresses a desire to develop their own code but feels overwhelmed by the complexity of the task. A suggestion is made to explore the Octopus project as a starting point for understanding the intricacies of DFT coding. The Octopus project is highlighted as a valuable resource for those embarking on similar coding endeavors.

PREREQUISITES
  • Understanding of Density Functional Theory (DFT)
  • Familiarity with SIESTA and VASP software
  • Basic programming skills in a suitable language (e.g., Fortran or Python)
  • Knowledge of computational physics concepts
NEXT STEPS
  • Explore the Octopus project for insights on electronic structure coding
  • Study the implementation of DFT algorithms in existing software like SIESTA and VASP
  • Learn about numerical methods used in computational physics
  • Investigate best practices for developing scientific computing software
USEFUL FOR

Researchers in computational physics, software developers interested in electronic structure calculations, and graduate students studying DFT methodologies.

knghrts17
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Hello all,


In my research, I use DFT from time to time using SIESTA or VASP. I have spent much time reading up on the various aspects of DFT and think I have a pretty good handle on it. In order to prove this to myself, I would like to start to write my own code. I am however finding that it is difficult getting started. In particular, I don't really know where to begin. Is there anyone out there who has done this and can give me some insight on how they tackled this enormous undertaking.


Thanks in advance
 
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