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  Comparison of different ab-initio codes

+ 2 like - 0 dislike

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 ]
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)
@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)
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)
Add CRYSTAL http://www.crystal.unito.it/ to the mix.

This post has been migrated from (A51.SE)
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)

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