COGITO - Insights from the Quantum Blackbox¶
Welcome to COGITO!¶
Crystal Orbital Guided Iteration To atomic-Orbitals (COGITO) is a tool for obtaining quantum chemistry from plane wave DFT calculations. The code maps the plane wave basis to our COGITO basis. With this we can trace back which bonds are contributing to the independent particle energies. Leverging this, we can plot the crystal structure with their actual quantum chemical covalent bonds, determine origins of electronic structure, charge transfer, and more!
Observe the bonding in the α-PbO structure by hovering over the bond lines. Solid lines indicate bonding while dashed lines indicate antibonding. The width of the line is proportional to the magnitude of the bond energy.
Overview of installation and workflow. Short examples of key features.
Comprehensive guide of inputs and outputs to COGITO modules.
Complete documentation of COGITO modules.
Reference¶
The COGITO codebase, website, and tutorials are created by Emily Oliphant. The work was done as part of her PhD at the University of Michigan with Wenhao Sun and Emmanouil Kioupakis. She is now a Tayebati postdoctoral fellow at MIT.
For more information on the theory and testing of COGITO, please see our manuscript.
Quick Guide¶
Click images for detailed tutorials or use the links below to jump directly to API documentation.
