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Quantum Chemistry / Molecules
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
Ab initio solids
1. Si ground state energy and charge density
2. C ground state energy and Density
3. Momentum Distribution of solid Na
4. Bulk modulus of NaCl
5. Band gap of LiH
6. Magnetization of ???
Lattice models
1. 4x4 Square Lattice Hubbard Model
2. Stripes and the square Hubbard Model
3. The square Hubbard Model at half filling
4. Observables: Pair Correlation functions
5. Multi-Slater determinant trial wavefunction
6. Hubbard model on a honeycomb lattice
7. Hubbard Model with
\(t'\)
8. Emery model on the Lieb lattice
Setting Up AFQMC
1. Rectangular Hubbard Model
2. Three-Band Hubbard Model
3. Hubbard-Kanamori Model
4. Hubbard with nth-order hopping
5. Hubbard with Pinning Fields
6. Adding twist angles
7. Hubbard-Stratonovich Transformation Type Override
8. Triangular Hubbard Model
9. Hartree-Fock trial wavefunctions with autoHF
10. using an effective H for autoHF
11. Adding Custom Terms to the Hamiltonian
12. Adding Rashba SOC to the Hamiltonian
Running SAFIRE
1. Basic Ground State Energy with CPU build
2. Basic Back-propagation with CPU build
3. Generating a JSON input file
4. Input File Recipes
Analyzing AFQMC Results
1. Analyzing Scalar Data
2. Analyzing One-Body Reduced Density Matrix Data
Examples
Setting Up AFQMC
10.
using an effective H for autoHF
10.
using an effective H for autoHF
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