HartreeFock
DFTQuantumDot
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HartreeFock | DFTQuantumDot | |
---|---|---|
15 | 3 | |
49 | 22 | |
- | - | |
7.1 | 5.4 | |
2 months ago | about 1 month ago | |
C++ | C++ | |
GNU General Public License v3.0 only | GNU General Public License v3.0 only |
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HartreeFock
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Help making plot for experiment
For this one I used my own code that draws the chart: https://github.com/aromanro/HartreeFock
- Algoritm pentru verificare daca reshape este posibil fara copiere de date la array multidimensional
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GPT3 is a sad reality
Try to obtain this https://github.com/aromanro/HartreeFock from GPT3 and see what you really get out of it.
- Ce parere aveti despre Chat-GPT? Tocmai ce am creat un mic "shopping" website cu ajutorul lui:
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The connection between math and CS
I have some projects on that topic here: https://github.com/aromanro?tab=repositories since it's one of my hobbies. If I would have to point out one of them for the usage of maths, I could point out this one: https://github.com/aromanro/HartreeFock but there are plenty of other projects there that requires quite a bit of mathematics to understand and implement.
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Where does the math in quantum mechanics get "hard"?
Here is my implementation of that algorithm (together with some other stuff, like perturbation theory, coupled-cluster, configuration-interaction and so on): https://github.com/aromanro/HartreeFock
- Sa iau o pauza de la proiecte personale?
- Did I just understand Quantum Theory?
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What’s your favourite programming project that you’ve completed?
From the open source ones, probably this one: https://github.com/aromanro/HartreeFock It started 'small' then I extended it based on tutorials from here: https://github.com/CrawfordGroup/ProgrammingProjects (and not only).
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Proiecte
Cel mai complex proiect personal e asta: https://github.com/aromanro/HartreeFock
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?
What are some alternatives?
nwchem - NWChem: Open Source High-Performance Computational Chemistry
KKR - Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
RayTracer - A ray tracing program
Poisson - Solving Poisson equation using a spectral method, also introducing VTK which will probably be used for other projects
matplotplusplus - Matplot++: A C++ Graphics Library for Data Visualization 📊🗾
EmpiricalPseudopotential - Band structure computation using empirical pseudopotentials
psi4 - Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
LatticeBoltzmann - A 2D Lattice Boltzmann program
EventMolecularDynamics - A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying
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