Quantcast
  • Register
PhysicsOverflow is a next-generation academic platform for physicists and astronomers, including a community peer review system and a postgraduate-level discussion forum analogous to MathOverflow.

Welcome to PhysicsOverflow! PhysicsOverflow is an open platform for community peer review and graduate-level Physics discussion.

Please help promote PhysicsOverflow ads elsewhere if you like it.

News

New features!

Please do help out in categorising submissions. Submit a paper to PhysicsOverflow!

... see more

Tools for paper authors

Submit paper
Claim Paper Authorship

Tools for SE users

Search User
Reclaim SE Account
Request Account Merger
Nativise imported posts
Claim post (deleted users)
Import SE post

Users whose questions have been imported from Physics Stack Exchange, Theoretical Physics Stack Exchange, or any other Stack Exchange site are kindly requested to reclaim their account and not to register as a new user.

Public \(\beta\) tools

Report a bug with a feature
Request a new functionality
404 page design
Send feedback

Attributions

(propose a free ad)

Site Statistics

122 submissions , 103 unreviewed
3,497 questions , 1,172 unanswered
4,548 answers , 19,352 comments
1,470 users with positive rep
409 active unimported users
More ...

Comparison of different ab-initio codes

+ 2 like - 0 dislike
598 views

One may find on the web a lot of different computational packages to perform "ab-initio" calculations of electron structure of the solids. Usually, the documentation is not quite transparent about the disadvantages of the methods used. It takes some time to find out whether given package is suitable for you needs. And even if it is according to the documentation, it may turn out that it is not in reality.

Is there a good comparison of different packages? Under "comparison" I mean not usability, etc. but comparison from the researcher's point of view.

One aspect is the purpose of the package. I.e., some packages (like GAUSSIAN) are more chemistry-oriented, some focus on structural properties, and neither may be used if you want to calculate e.g. exchange interaction between the excitons in semiconductors. However, you may spend days realizing this fact from the documentation because authors did not know that such a problem even exists.

Another aspect is methods which are implemented. The documentation is usually quite sparse on this subject also due to the fact that authors are not well aware of other methods which exist around. A good example is spin-related phenomena. Many packages introduce some limited tricks to handle these problems because they never thought that there are problems where these tricks do not work.

Few examples: abinit, gaussian, quantum espresso, siesta, VASP, WIEN2k, Octopus

This post has been migrated from (A51.SE)
asked Apr 13, 2012 in Theoretical Physics by Nestoklon (340 points) [ no revision ]
You need to be more specific about your aims: the question you are interested in, the way you are going to set up the calcualtion, the kind of system. ab inition is a too broad umbrella term for a variety of DFT, Hartree-Fock or hybrid methods.

This post has been migrated from (A51.SE)
@Slaviks, I do not like an idea of formulating my problem(s) because it will affect answers too much. Many packages would fit if used properly and anyone will recommend the one he knows better. What I would like is an overview to let me choose.

This post has been migrated from (A51.SE)
Add CRYSTAL http://www.crystal.unito.it/ to the mix.

This post has been migrated from (A51.SE)
I see, there are codes for solid-state / material modeling. Could you edit you post adding it (and packages with links to them)? Without that 'ab-initio" may refer as well to modeling weather or whatsoever.

This post has been migrated from (A51.SE)
@Piotr Migdal, Few examples: abinit, gaussian, quantum espresso, siesta, VASP, WIEN2k, Octopus. There are plenty. I do not specify the methods they use because they all position themselves as "ab-initio" and it takes some time just to realize what this means exactly.

This post has been migrated from (A51.SE)
Could you specify question? 'ab-initio' has a very broad meaning and unless you specify exactly what is the problem and what does 'ab-initio' mean for it, it is impossible to answer. Moreover, if there is a lot - list just 3-5 (with links).

This post has been migrated from (A51.SE)

Your answer

Please use answers only to (at least partly) answer questions. To comment, discuss, or ask for clarification, leave a comment instead.
To mask links under text, please type your text, highlight it, and click the "link" button. You can then enter your link URL.
Please consult the FAQ for as to how to format your post.
This is the answer box; if you want to write a comment instead, please use the 'add comment' button.
Live preview (may slow down editor)   Preview
Your name to display (optional):
Privacy: Your email address will only be used for sending these notifications.
Anti-spam verification:
If you are a human please identify the position of the character covered by the symbol $\varnothing$ in the following word:
p$\hbar$ysicsOverfl$\varnothing$w
Then drag the red bullet below over the corresponding character of our banner. When you drop it there, the bullet changes to green (on slow internet connections after a few seconds).
To avoid this verification in future, please log in or register.




user contributions licensed under cc by-sa 3.0 with attribution required

Your rights
...