Dear colleagues, I was wondering if there is any open-source density functional theory software that I can use for calculation, especially thermodynamical quantities, and where the results are also publishable.
Thank you in advance.
There are a lot of open source DFT codes.
For example, Quantum Espresso, Siesta or ABINIT are all open source and very popular and reliable.
If I remember correctly, ABINIT in particular has some nice integrated thermodynamical features that might be of interest for you, although you can perfectly such calculations with the other codes with some external packages available on the internet.
Hi Abdelouadoud Mammeri,
Quantum ESPRESSO is open source and has a very helpful and active user community. Here you find the lectures, including practical tutorials, from the last Quantum ESPRESSO workshop (https://indico.ictp.it/event/9616/). You can also just download the Quantum mobile virtual machine (https://quantum-mobile.readthedocs.io/en/latest/) with Quantum ESPRESSO already compiled and get started right away.
For thermodynamics it works really well with the QHA python code (https://github.com/MineralsCloud/qha). Just perform your computations in Quantum ESPRESSO and then do the postprocessing in QHA. On a cautious note I just wanted to warn you that the computation of thermodynamic properties from first principles is computationally rather expensive, so unless your system is very small or you have vast amounts of computational resources, this could be really challenging.
HTH,
Johannes
If you would like to run linear response calculations for determining say, optical properties of materials as well as ground state related calculations, you may consider the OCTOPUS code which may be obtained from the website
http://www.octopus-code.org. It is developed by a large consortium of researchers homed out of the University of the Basque Country. This code is rather easy to use, and I actually published a paper containing results made by using it on my Macbook Pro. There is also a link for the code at tddft.org. Of course, rather than strictly a DFT code, OCTOPUS is based upon Time Dependent Density Functional Theory. There is a good amount of documentation for this code, much of it provided by Dr. David Strubbe and Dr. Angel Rubio, two of OCTOPUS's main developers. A couple of references are: (i) X. Andrade, J. Alberdi-Rodriguez, D. A. Strubbe, M. J. T. Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S. G. Louie, A. Aspuru-Guzik, A. Rubio, and M. A. L. Marques, TDDFT in massively parallel computer architectures: the OCTOPUS project, J. Phys.: Condens. Matter 24 233202 (2012), (ii) M.A.L. Marques, Alberto Castro, George F. Bertsch, and Angel Rubio, octopus: a first-principles tool for excited electron-ion dynamics, Comput. Phys. Commun. 151 60-78 (2003). There are many others. In addition, several tutorials are provided for this code to assist in learning its use. It is very helpful if you also have an interest in studying the interaction between electromagnetic radiation and matter. I wish you the best of progress with your work.
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