I need help in density functional theory calculations. So, kindly suggest me some of the free software related to density functional theory calculations. Thanks
ABINIT https://www.abinit.org/
Quantum ESPRESSO https://www.quantum-espresso.org/
There are many others, check for instance in this list:
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
Dear Mohammad,
You can use " Siesta program", it's free but under Linux. It's based on FDT, specifically Shame and Kohen. It's there, on the official site. Regards.
see the followin links;
https://www.researchgate.net/post/Can_anybody_tell_me_of_free_DFT_calculation_software_for_metal_complexes
https://www.researchgate.net/post/Can_someone_suggest_a_free_software_for_Density_Functional_Theory_B3LYP_calculation
You can use Quantum Espresso;
https://www.quantum-espresso.org/news-events/news/quantum-espresso-v-6-4
It depends on which type of system do you intend to use the DFT code: open or non-periodic system (quantum chemistry methods) or periodic system (quantum solid-state methods). See an almost complete list of free/commercial codes here https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software.
ORCA software
https://orcaforum.kofo.mpg.de/app.php/portal
https://www.faccts.de/
You can also check the following attached link
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
(check the licenses)
Hello,
Try Orca and Gabedit.
Gabedit , an interface for orca and other DFT calculating tools.
Material Studio is not free. However, Material studio is the most user friendly DFT software through its graphical interface. I strongly advice.
Dear Mohammad R. Thalji ,
There are not so small number of tools which can calculate DFT. Let me try to give a little bit of context.
I want to point out two high level distinctions: The first is time dependent vs. static methods, and second is periodic boundary conditions vs. non-periodic or isolated systems. Largely this second distinction is also turns out to be a distinction computation quantum "physics" and computational quantum "chemistry".
Non-periodic quantum dynamics simulations using density functional theory are less common than static DFT calculations, but are probably growing in prevalence. Methods like TDDFT for non-periodic systems can be performed using many standard quantum chemistry packages including GAMESS, which is available (including source code) at no cost1. Faster codes are available, but they cost money -- if you have access to GPUs, TeraChem is probably the fastest2. Both of these packages are able to run the full gamut of static DFT calculations on isolated systems.
In periodic systems, a commonly used DFT-based dynamics method is Car-Parrinello molecular dynamics. One open source package for Car-Parrinello molecular dynamics (and other periodic boundary condition DFT electronic structure methods) is Quantum Espresso3. A popular non-free code for these types of calculations is VASP4. Again, both of these codes can run a variety of static DFT calculations as well.
1 https://www.msg.chem.iastate.edu/gamess/
2 http://www.petachem.com/products.html
3 http://www.quantum-espresso.org/
4 https://www.vasp.at/
Here are the links for downloading the open-source molecular dynamic software:
1. Quantum Espresso: https://github.com/QEF/q-e/releases/tag/qe-6.8
Release Quantum ESPRESSO v.6.8 · QEF/q-e
Known problems in 6.8 version: electron-phonon calculation in the non-colinear/spinorbit case is broken some obscure problem still affects variable-cell with hybrid functionals New in 6.8 version...
github.com
2. you should find three zip files at the end including the package and the source code.
2. Abinit: https://www.abinit.org/
3. CPMD: https://www.cpmd.org/wordpress/index.php/download/#
4. But with CPMD you should have an account with them or apply for the licence through here: https://www.cpmd.org/wordpress/index.php/download/apply-for-a-license/
If you need anything, please let me know.
Quantum Espresso is the ultimate integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale.
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