Writing Electronic Structure Code

[knghrts17]

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

 

[Dr Transport]

Why don't you try here first. What you are undertaking is a huge project.

http://www.tddft.org/programs/octopus/wiki/index.php/Octopus