Tutorials

Choose a tutorial by goal rather than by internal folder name. The first example to read is the hydrogen dimer workflow, then you can move to molecules, periodic systems, or advanced cases.

Recommended First Tutorial

Hydrogen dimer

First end-to-end example: start from PySCF, build a Jastrow-Slater trial wave function, optimize it, then run VMC and LRDMC.

• Open the tutorial

Molecular Systems

Hydrogen dimer

Smallest tutorial for learning the standard TurboGenius workflow.

• Standard H2 workflow

Ammonia with ECPs

Molecular VMC/LRDMC workflow using effective core potentials.

• NH3 tutorial

Benzene

Compare JSD and JAGP-style descriptions on a more chemically rich molecular system.

• Benzene tutorial

Periodic Systems

Hydrogen chain

Introductory periodic example under PBCs at the Gamma point.

• Hydrogen chain

SiO2 at Gamma

Crystal workflow starting from PySCF for a Gamma-point calculation.

• SiO2 crystal

Diamond at a General k-Point

Complex-valued wave functions for a single general k-point.

• Diamond, single k-point

Diamond with Twist Averaging

Reduce one-body finite-size effects with k-point averaging.

• Diamond, twist averaging

Finite-Size Correction Examples

h-BN

Supercell extrapolation workflow for two-body finite-size corrections.

• h-BN finite-size correction

c-BN conventional cell

Finite-size correction workflow using the conventional cell.

• c-BN conventional cell

c-BN primitive cell

Finite-size correction workflow using the primitive cell and larger supercells.

• c-BN primitive cell

Advanced Topics

Advanced tutorials

Flexible ansatz design, structural optimization, built-in DFT workflows, and challenging benchmark systems.

• Open advanced topics