DFTQuantumDot
KKR
| DFTQuantumDot | KKR | |
|---|---|---|
| 3 | 6 | |
| 23 | 18 | |
| - | - | |
| 5.4 | 5.7 | |
| about 2 months ago | 3 months ago | |
| C++ | C++ | |
| GNU General Public License v3.0 only | GNU General Public License v3.0 only |
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DFTQuantumDot
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Help making plot for experiment
In this one I used VTK to plot 3D data: https://github.com/aromanro/DFTQuantumDot
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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?
KKR
- Creative block si harababura din open source
- Cum faceti lucruri dificile?
- ChatGPT, azi programator, maine somer?
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Niște sfaturi?
Proiectul asta: https://github.com/aromanro/KKR poate fi extins: https://github.com/aromanro/KKR/issues
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Approximately how many hours do you spend on one personal project?
For example, I've made this https://github.com/aromanro/KKR in a matter of days.
- Programatori care NU ati terminat o facultate, v-a incurcat vreodata cu ceva acest aspect?
What are some alternatives?
Poisson - Solving Poisson equation using a spectral method, also introducing VTK which will probably be used for other projects
EventMolecularDynamics - A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying
EmpiricalPseudopotential - Band structure computation using empirical pseudopotentials
turbulucid - A Python package for visualising 2D CFD datasets.
LatticeBoltzmann - A 2D Lattice Boltzmann program
MuST - Multiple Scattering Theory code for first principles calculations
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
DFTAtom - Density Functional Theory in real space, for atoms, LDA and LSDA
Optimization-Codes-by-ChatGPT - numerical optimization subroutines in Fortran generated by ChatGPT-4
VQMCMolecule - Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach