DFTAtom
Density Functional Theory in real space, for atoms, LDA and LSDA (by aromanro)
VQMCMolecule
Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach (by aromanro)
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DFTAtom | VQMCMolecule | |
---|---|---|
3 | 2 | |
23 | 13 | |
- | - | |
4.7 | 5.6 | |
about 1 month ago | 3 months ago | |
C++ | C++ | |
GNU General Public License v3.0 only | GNU General Public License v3.0 only |
The number of mentions indicates the total number of mentions that we've tracked plus the number of user suggested alternatives.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
DFTAtom
Posts with mentions or reviews of DFTAtom.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2022-08-29.
-
What language is best for a chemistry simulator?
DFT in real space, but only for an atom: https://github.com/aromanro/DFTAtom (for a molecule it's much harder, you cannot go with 1D as in that project).
- Did I just understand Quantum Theory?
- Voi la ce produs propriu lucrati?
VQMCMolecule
Posts with mentions or reviews of VQMCMolecule.
We have used some of these posts to build our list of alternatives
and similar projects. The last one was on 2022-08-29.
-
What language is best for a chemistry simulator?
You could also go with Quantum Monte Carlo, here is one such project, but limited to max 2 atoms: https://github.com/aromanro/VQMCMolecule (the general case is more difficult).
- Did I just understand Quantum Theory?
What are some alternatives?
When comparing DFTAtom and VQMCMolecule you can also consider the following projects:
DFTQuantumDot - Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK
KKR - Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
HartreeFock - A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals