CCP5 Summer School 4.0.0 documentation
Day 11: First principles: BigDFT Tutorials
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CCP5 Summer School 4.0.0 documentation
Introduction to Work Environment
Day 1-
2:
Introduction to Modern Fortran
Day 1-
2:
Introduction to Python
Day 3:
Statistical Mechanics Problems
Day 4 Monte Carlo integration
Day 4 Monte Carlo at Constant Pressure
Day 5 Introduction to Molecular Dynamics
Day 5 Phase equilibria
Day 6 Stability and Accuracy of Molecular Dynamics
Day 6 Constraints:
Multiple timesteps and RATTLE
Day 8 Force-
fields, potentials and optimisation methods
Day 8 MD Ensembles:
NVE and NVT
Day 9:
Setup environment for advanced courses
Day 9-
11 Mesoscale:
Introduction
Day 9 Mesoscale:
DPD Tutorial Exercise 1:
Simple DPD systems
Day 9 Mesoscale:
DPD Tutorial Exercise 2:
Applying DPD to molecular systems
Day 10 Mesoscale:
LBE Tutorial Exercise 1:
Single component LBE simulations
Day 11 Mesoscale:
LBE Tutorial Exercise 2:
Multi-
Component LBE simulations
Day 9-
11:
First principles:
CRYSTAL Tutorials
Day 9:
First Principles:
Castep Simulation
Day 9-
11:
First Principles:
Phonons and Spectroscopy Tutorial
Day 10:
Band Structure and DOS Calculation of Zn
S
Day 9-
11 Machine Learning Interatomic Potentials
Day 9-
11 Biomolecular simulations
Day 11:
First principles:
Big
DFT Tutorials
Appendix A:
Plotting “.
csv” files with gnuplot
Appendix B:
The Boltzmann Equation -
an outline derivation
Appendix C:
Outline Notes on Fluid Mechanics
Day 11: First principles: BigDFT Tutorials
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https://github.com/BigDFT-group/bigdft-school