HartreeFock
DFTAtom
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| HartreeFock | DFTAtom | |
|---|---|---|
| 15 | 3 | |
| 50 | 22 | |
| - | - | |
| 7.1 | 4.7 | |
| 3 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
DFTAtom
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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?
What are some alternatives?
nwchem - NWChem: Open Source High-Performance Computational Chemistry
DFTQuantumDot - Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK
RayTracer - A ray tracing program
KKR - Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
matplotplusplus - Matplot++: A C++ Graphics Library for Data Visualization 📊🗾
VQMCMolecule - Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
psi4 - Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
EventMolecularDynamics - A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying
EmpiricalPseudopotential - Band structure computation using empirical pseudopotentials
cexprtk - cexprtk is a cython wrapper around "C++ Mathematical Expression Toolkit Library (ExprTk)". Using cexprtk a powerful mathematical expression engine can be incorporated into your python project.
ProgrammingProjects - C++ Programming Tutorial in Chemistry