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34:57 Additional considerations and water molecule
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Molecular Quantum Monte Carlo Calculations Using Nexus - Session 4.2 of 7
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- 1 00:00 Introduction
- 2 00:34 Tutorial goals
- 3 01:43 Beryllium dimer test case
- 4 03:02 Running PySCF
- 5 03:42 Using Nexus to drive PySCF
- 6 05:35 DFT results
- 7 06:39 QMC wave function
- 8 08:30 QMC workflow overview
- 9 09:02 Calculating the orbitals
- 10 11:53 Adding the Jastrow function
- 11 16:16 Optimization results
- 12 20:15 Diffusion Monte Carlo
- 13 21:39 Timestep dependence
- 14 24:46 Reducing error bars
- 15 27:06 Population bias
- 16 29:26 Oxygen dimer
- 17 32:18 Oxygen dimer workflow
- 18 34:57 Additional considerations and water molecule
- 19 40:30 Summary
