EXTREME-SCALE QUANTUM SIMULATIONS

• 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