Tutorials

Here are examples of various calculations with TurboRVB via TurboGenius.

• The simplest example: the hydrogen dimer with a Jastrow–Slater single-determinant ansatz via Variational Monte Carlo (VMC) and lattice-regularized Diffusion Monte Carlo (LRDMC)
• Ammonia with a Jastrow–Slater single-determinant ansatz via VMC and LRDMC using effective core potentials (ECPs)
• Periodic hydrogen chain with a Jastrow–Slater single-determinant ansatz via VMC and LRDMC using ECPs
• SiO2 crystal (Gamma-point) with a Jastrow-Slater single-determinant ansatz via VMC and LRDMC using ECPs
• Diamond at a general k-point with a Jastrow–Slater single-determinant ansatz via VMC and LRDMC using ECPs
• Diamond with k-point (twist) averaging using a Jastrow–Slater single-determinant ansatz via VMC and LRDMC with ECPs
• h-BN with a Jastrow–Slater single-determinant ansatz via VMC and LRDMC using ECPs: two-body finite-size corrections
• c-BN (conventional cell) with a Jastrow–Slater single-determinant ansatz via VMC and LRDMC using ECPs: two-body finite-size corrections
• c-BN (primitive cell) with a Jastrow–Slater single-determinant ansatz via VMC and LRDMC using ECPs: two-body finite-size corrections
• Benzene with a Jastrow–Slater single-determinant (JSD) and Jastrow–Antisymmetrized Geminal Function ansatz (JAGP)

[Advanced topics]

• A more flexible ansatz: the hydrogen dimer with a Jastrow–Antisymmetrized Geminal Power (JAGP) ansatz via VMC and lattice-regularized DMC (LRDMC)
• Structural optimization of the hydrogen dimer
• Hydrogen dimer calculation starting from the built-in DFT code ‘prep’
• A challenging case: the spin-singlet carbon dimer with various ansätze
• A challenging case: the spin-singlet carbon dimer with various ansätze
• Benzene: Kekulé vs. Resonating Structures