Advanced simulations of solar cell devices
ChE-701
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Intro Photovoltaic, charge experiments
XRD, NMR, QFLS
QFLS & DFT
Exchange correlation, hybrids, basis sets, pseudo
CP2K hands on: energy
CP2K hands on: PDOS
- PBE0 basis and pseudopotentials (Folder)
- CELL_OPT input (File)
- PDOS (Folder)
- Lecture_6 (File)
- GEO_OPT (Folder)
CP2K hands on: PDOS part 2
CP2K hands on: surface passivation
CP2K hand on: Molecular dynamics and binding energies
Classical molecular dynamics
- Slides Lecture 10 -Classical molecular dynamics (File)
- Correct dihedral forcefield parameters should be:d... (Text and media area)