Lectures and Projects
Week 1:
Nov 2 Nov 3 Nov 4 Nov 5 Nov 6 Nov7
09.00 Num An 1 Num An 2 Num An 3 Num An 4 Mat Sci 3 Mat Sci 4
11.00 Chem/Bio 1 Chem/Bio 3 Mat Sci 1 Mat SCi 2 Num An 5 Chem/Bio 8
15.00 Chem/Bio 2 Chem/Bio 4 Nano 3 Chem/Bio 6 Chem/Bio 7 Posters
17.00 Nano 1 Nano 2 Chem/Bio 5
Week
2:
Nov 9 Nov 10 Nov 11 Nov 12 Nov 13
09.00-13.00 Projects Projects Projects Projects Projects
14.00-15.00 Projects
All lectures are held in room FB53 at Alba Nova (level 5 in main building).
Chem/Bio Lectures
1. Molecular dynamics (BS)
2. Quantum Classical Methods (KM)
3. Dissipative particle
dynamics simulations: the basics (ZL)
4. QMMM for chemical
reaction rates and electro-magnetic properties (KM)
5. Dissipative particle dynamics simulations: mapping onto atomistic models (ZL)
6.
Extending Length and Time Scales (BS)
7. Parallel computing (BS)
8. Theoretical Approaches for
Aerosol particles, Bionano-Optics and Carbon-Nanotubes. (KM)
Numerical Analysis Lectures
1. Transition path theory (TPT) for
metastable systems, Asymptotic expansion based on TPT (EVE)
2. Markov Processes and Transfer
operator, Molecular Dynamics (MD) and Markov State Models (MSM) (CS)
3. Approximation Properties of MSMs (CS), Methods for pathways calculations (EVE)
4.
Asymptotic expansion based on TPT, Methods for pathways calculations (EVE)
5. Statistical
Estimation of MSMs based on MD trajectories, TPT and Protein Folding (CS)
Nano Science Lectures
1. Light-matter interaction in nanostructures (YF)
2. Finite difference
time-domain simulations of excitons, plasmons and polaritons (YF)
3. Quantum mechanics for quantum nanoparticles
(YF)
Materials Science Lectures
1. Embedding quantum
mechanical systems in classical environments (TW)
2. Ensembles, free
energy calculations, and phase diagrams (MD)
3. Crystal structure of colloids and
nanoparticles (MD)
4. Spin-dynamics, from electronic structure to
magnetisation dynamics of
nano-scale objects (OE)
KM = Kurt Mikkelsen
ZL = Zongyuan Lu
BS = Bill Smith
CS = Christof
Schuette
EVE = Eric van den Eijnden
YF = Ying Fu
TW =
Tomasz Wesolowski
MD = Marjolein Dijkstra
OE = Olle Eriksson
Slides (PDF)
Bill Smith "Molecular Dynamics 1"
Bill Smith "Molecular Dynamics 2"
Bill Smith "Parallel Molecular Dynamics 1"
Bill Smith "Parallel Molecular Dynamics 2"
Bill Smith
"An
Introduction to Mesoscale Simulation"
Bill Smith
"Hyperdynamics and Metadynamics"
Christof
Schütte "Molecular Dynamics and Transfer Operators"
Christof
Schütte
"Discretization of Transfer Operators and Markov State Models"
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