rhodent

rhodent allows one to analyze hot-carrier distributions based on input from real-time time-dependent density functional theory simulations.

Main

• Installation
  • Installation via pip
  • Installing the development version
• Credits

Tutorials

• Observables from Time-propagation TDDFT
  • Analyzing the induced dipole moment
  • Analyzing the hot-carrier populations
  • Where are the hot carriers localized?
  • Obtaining the total number of carriers
• Convolution trick for TDDFT response
  • Preparation
  • Analyzing the induced dipole moment
  • Obtaining the respose to other pulses
  • Dipole moment
  • Obtaining projected hot-carrier distributions
  • Obtaining the total number of carriers
  • Response to different pulses

Function reference

• Calculators
  • DensityCalculator
  • DipoleCalculator
  • EnergyCalculator
  • HotCarriersCalculator
• Command line interface
• Density matrices
  • ConvolutionDensityMatricesFromDisk
  • ConvolutionDensityMatricesFromFrequency
  • ConvolutionDensityMatricesFromWaveFunctions
  • DensityMatrix
  • DensityMatrixBuffer
  • FrequencyDensityMatricesFromDisk
  • FrequencyDensityMatricesFromWaveFunctions
  • TimeDensityMatricesFromWaveFunctions
• Writers
  • Density writer
  • Energy writer
  • Hot-carriers writer
  • Transition contribution map writer
  • Pulse convolution writer
  • DOS Writer
  • PDOS Writer
  • Voronoi Writer
• Partial density of states
  • PDOSCalculator
• Voronoi
  • EmptyVoronoiWeights
  • VoronoiLCAOReader
  • VoronoiLCAOWeightCalculator
  • VoronoiLCAOWeights
  • VoronoiReader
  • VoronoiWeightCalculator
  • VoronoiWeights
  • calc_correction()
  • calc_vt_MM()
  • calc_vt_nn()
  • calc_vt_nn_pblas()
  • calculate_a_g()
• Utilities
  • rhodent.utils.DistributedArray
  • ArrayIsOnRootRank
  • add_fake_kpts()
  • broaden_ia2ou()
  • broaden_n2e()
  • broaden_xn2e()
  • concatenate_indices()
  • create_pulse()
  • detect_repeatrange()
  • gauss_ij()
  • gauss_ij_with_filter()
  • get_array_filter()
  • redistribute_LCAO_into_block_cyclic_form()
  • safe_fill()
  • safe_fill_larger()
  • two_communicators()
• External reference
  • GPAW reference

Backmatter

• Index