SabIA-How-To
0.0.0
  • Nudged Elastic Band (NEB) Calculations
  • Creating AFM and STM images
  • Ehrenfest dynamics in FHI-aims
  • Linear absorption spectra
  • Transition tube sampling
  • Remote Development on MPCDF Clusters
  • Normal and Phonon Modes
  • Phonopy in Python
  • Time Correlation Functions
  • Dissipative Baths
  • GLE for a harmonic oscillator
  • Unit systems
  • Stochastic Thermostats
  • Temperature spacing for replica exchange molecular dynamics simulations
  • RPMD, TRPMD and CMD Simulations
  • Momentum distributions from open path PIMD
  • Farthest Point Sampling (FPS)
  • 2D-VDOS correlation plots
  • Visualizing Molecular Orbitals
  • Simulating tip-enhanced Raman spectroscopy (TERS) images
SabIA-How-To
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