https://github.com/ferchault/apdft

APDFT calculates quantumchemical results for many molecules at once.
https://github.com/ferchault/apdft

chemistry density-functional-theory molecule

Last synced: 2 months ago
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APDFT calculates quantumchemical results for many molecules at once.

• Host: GitHub
• URL: https://github.com/ferchault/apdft
• Owner: ferchault
• License: gpl-3.0
• Created: 2019-04-10T06:46:57.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2023-07-06T22:25:51.000Z (over 1 year ago)
• Last Synced: 2024-09-26T20:48:14.764Z (3 months ago)
• Topics: chemistry, density-functional-theory, molecule
• Language: Jupyter Notebook
• Homepage: https://ferchault.github.io/APDFT/
• Size: 139 MB
• Stars: 14
• Watchers: 4
• Forks: 4
• Open Issues: 64
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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# APDFT

Used to calculate quantum-chemical data one molecule at a time? [APDFT](https://doi.org/10.1103/PhysRevResearch.2.023220) uses perturbation theory to give properties of many similar molecules at once.

# Related Literature

Paper | Preprint | Content 

------|--------|--------------

[PhysRevRes2020](https://doi.org/10.1103/PhysRevResearch.2.023220) | [arXiv](https://arxiv.org/abs/1809.01647) | Original description of fundamental theory, rigorous proofs of perturbation convergence for special cases, application example for millons of target molecules

[JChemPhys2020](https://aip.scitation.org/doi/10.1063/5.0023590) | [arXiv](https://arxiv.org/abs/2007.15511) | Which basis sets to use for APDFT, how to correct for basis set errors

[JPhysChemB2019](https://doi.org/10.1021/acs.jpcb.9b07799)| [arXiv](https://arxiv.org/abs/1907.06677) | Atoms in molecules: consistent energy and density decomposition based on APDFT

[PhysChemChemPhys2019](https://doi.org/10.1039/C9CP06471K) | [arXiv](https://arxiv.org/abs/1911.13080) | Application of APDFT to deprotonation energies, mixture of density derivatives from different levels of theory

  | [arXiv](https://arxiv.org/abs/2008.02784) | A symmetry relation in chemical compound space that gives alchemical enantiomers: molecules that have the same electronic energy even through they are distinct molecules