DFTAtom
DFTQuantumDot
Our great sponsors
| DFTAtom | DFTQuantumDot | |
|---|---|---|
| 3 | 3 | |
| 23 | 23 | |
| - | - | |
| 4.7 | 5.4 | |
| about 1 month ago | about 1 month ago | |
| C++ | C++ | |
| GNU General Public License v3.0 only | GNU General Public License v3.0 only |
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
-
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?
DFTQuantumDot
-
Help making plot for experiment
In this one I used VTK to plot 3D data: https://github.com/aromanro/DFTQuantumDot
-
What language is best for a chemistry simulator?
A density functional theory project that could be extended to use non-local pseudopotentials to compute a molecule: https://github.com/aromanro/DFTQuantumDot (there is an example in there on how to compute a molecule but without pseudo potentials, so it works only on simple ones like H2 or so, for an example with a pseudo-potential - but a simple local one - check out the python repository).
- Did I just understand Quantum Theory?
What are some alternatives?
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
KKR - Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
Poisson - Solving Poisson equation using a spectral method, also introducing VTK which will probably be used for other projects
VQMCMolecule - Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
EmpiricalPseudopotential - Band structure computation using empirical pseudopotentials
LatticeBoltzmann - A 2D Lattice Boltzmann program
Optimization-Codes-by-ChatGPT - numerical optimization subroutines in Fortran generated by ChatGPT-4
NMRI - 2D Fourier Transform of Nuclear Magnetic Resonance Imaging raw data