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

 

[charng]

for any advice or tips.


As a fellow scientist with experience in using DFT, I understand your desire to delve deeper into the inner workings of this powerful tool. Writing your own electronic structure code is a challenging task, but it can also be a rewarding and enlightening experience.

My first suggestion would be to gather as much information as possible on the theory and algorithms behind DFT. This will not only help you understand the fundamental principles, but also guide you in designing your code. Some great resources include textbooks, research papers, and online tutorials.

Next, I recommend starting small and building up from there. Begin by writing code for simpler systems and gradually add complexity as you gain confidence and understanding. It's also helpful to break down the code into smaller modules, making it easier to troubleshoot and modify.

Collaborating with other researchers or programmers who have experience in writing electronic structure codes can also be beneficial. They may have valuable insights and tips to share, and working together can make the process less daunting.

Lastly, don't be afraid to make mistakes and learn from them. Writing code is a trial and error process, and it's important to stay persistent and open to learning new things.

I wish you the best of luck in your endeavor and I'm sure with dedication and perseverance, you will be able to successfully write your own electronic structure code.