Quantum Chemistry / Molecules

We provide the following worked examples in which we go through the entire workflow. The quantum chemistry workflow requires some external quantum chemistry code to generate integrals and a trial wavefunction. For the convenience, we use PySCF since it can be directly invoked within interactive Python notebooks; however, using the information in the tutorials, these same calculations can be performed starting from other quantum chemistry codes so long as they can write a FCIDUMP, and can print wavefunction information. Both of these features are ubiquitous in modern quantum chemistry codes.

• 1. Oxygen Atom (UHF Trial Wavefunction)
• 2. B atom – Semistochastic heatbath CI (SHCI) trial wavefunction
• 3. N₂ molecule: bond stretching and multi-Slater trial wavefunctions
• 4. Vanadium Atom (Fully Polarized)
• 5. Li₂ Molecule with Frozen Core
• 6. Electron Affinity of Pb: spin-orbit coupling (SOC) in ab initio AFQMC
• 7. 3d Transition Metal Oxide Benchmark
• 8. Local Embedding