Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
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Updated
Jul 4, 2024 - Jupyter Notebook
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
Tutorial notebooks and example scripts made with Tangelo. Any Tangelo user can suggest content and showcase their work, either by pushing on this repo or linking their work / project :)
Set of quantum chemistry exercises sheets using the Jupyter Notebook environment and the PySCF quantum chemistry package
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
Jupyter notebooks demonstrating the use of open-source libraries for DFT calculations.
This repository contains the notebooks that can reproduce the results presented in the paper "Classical and quantum regression analysis for the optoelectronic performance of NTCDA/p-Si UV photodiode"
Repository of code notebooks for tutorials at IEEE Quantum Week (QCE20) https://qce.quantum.ieee.org/tutorials/
Notebook-integrated tools for molecular simulation and visualization
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