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Solid State Calculations - QMC for Materials - Session 5 of 7
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- 1 00:00 Introduction
- 2 00:07 Modeling materials
- 3 02:30 Overview
- 4 03:46 Periodic boundary conditions
- 5 06:50 Finite-size effects
- 6 08:15 DFT and Bloch's theorem
- 7 11:18 Finite size effects in DFT
- 8 13:20 One-body finite size effects in QMC
- 9 18:38 Twist averaging
- 10 22:15 Twist averaging procedure
- 11 23:28 Twist averaged boundary conditions in practice
- 12 25:50 Grand canonical twist averaging
- 13 28:03 Are we done? No
- 14 30:44 Two-body finite size effects
- 15 32:59 Fixing two-body finite size effects
- 16 33:45 Model periodic Coulomb potential
- 17 34:20 Structure factor corrections
- 18 36:04 KZK corrections
- 19 38:04 Wavefunctions for solids
- 20 38:24 QMC wavefunctions
- 21 40:53 Splined orbitals
- 22 42:57 Hybrid representation
- 23 44:51 Wavefunction generation
- 24 47:28 Checklist for QMC on solids
- 25 50:47 Lab exercise for bulk carbon diamond
- 26 53:21 Q&A
