ONETEP Documentation

Contents:

  • Starting with ONETEP
  • Working with GitHub
  • Ground State Calculation Setup
  • Correlation and Constrained DFT
  • Dynamics
  • Transition States and NEB
  • Spectroscopy and Transport
    • Calculating the Local/Partial Density of States and Angular Momentum Projected Density of States
    • Linear response time-dependent density-functional theory (LR-TDDFT)
    • Electron Energy Loss Calculations
    • Electronic transport calculations
    • Bandstructure (spectral-function) unfolding
    • Configuration Interaction (CI)
  • Population Analysis
  • QM/MM (TINKTEP) and Polarisable Embedding
  • Properties
  • Relaxation
  • Density Functional Tight Binding (DFTB)
  • Performance considerations
  • Developer Area
ONETEP Documentation
  • Spectroscopy and Transport
  • View page source

Spectroscopy and Transport

Contents:

  • Calculating the Local/Partial Density of States and Angular Momentum Projected Density of States
  • Linear response time-dependent density-functional theory (LR-TDDFT)
  • Electron Energy Loss Calculations
  • Electronic transport calculations
  • Bandstructure (spectral-function) unfolding
  • Configuration Interaction (CI)
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