EXTREME-SCALE QUANTUM SIMULATIONS
For more details, please see course information sheet.
- Introduction: quantum molecular dynamics (QMD)
- Complexity reduction: density functional theory (DFT)
- Abstraction: pseudopotentials and exchange-correlation functional
- Representation: plane-wave basis vs. real-space multigrids
- Linear scaling: physical data-locality principles
- Parallelization: message passing and multithreading
- Excitation: time-dependent density functional theory (TDDFT)
- Excitation dynamics: nonadiabatic quantum molecular dynamics (NAQMD)
- New computer architectures: many cores and accelerators
- Performance optimization: memory hierarchy and vectorization
- Metascalable algorithms: divide-conquer-recombine
- Quantum learning: machine learning for quantum N-body problems
- Advanced topics: quantum Monte Carlo-based molecular dynamics by Mori-Zwanzig projection, etc.
- Best software practice: collaborative software development