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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

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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). – Piotr Migdal Apr 13 '12 at 11:36
@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. – Misha Apr 13 '12 at 11:46
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. – Piotr Migdal Apr 13 '12 at 11:56
Add CRYSTAL to the mix. – Slaviks Apr 14 '12 at 19:03
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. – Slaviks Apr 14 '12 at 19:07

1 Answer 1

Can't comment (not enough rep.)

Have you tried looking at

You should probably ask there, as it is a more specific collection of expertise...

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This does not provide an answer to the question. To critique or request clarification from an author, leave a comment below their post - you can always comment on your own posts, and once you have sufficient reputation you will be able to comment on any post. - From Review – Daniel Griscom 38 mins ago

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