1.1
Contents:
Introduction
Installation
Tutorials
An isolated CO2 molecule
Nitrogen Vacancy Center in Diamond
Code Documentation
PyEPFD
Tutorials
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Tutorials
These tutorials demonstrate how to utilize core features of
pyEPFD
.
An isolated CO2 molecule
Cartesian Phonon Calculation
1.1.1 Cartesian Phonon Calculation: Displacing the Atoms
1.1.2 Preparing Qbox Input Files from the XYZ file with Displaced Coordinates
1.1.3 Post-processing Qbox Outputs to compute dynamical matrix.
Normal-Mode Phonon Calculation
1.2.1 Phonon Calculation: Displacing the Atoms along Normal Modes.
1.2.2 Preparing Qbox Input Files from the XYZ file with Displaced Coordinates
1.2.3 Post-processing Qbox Outputs to compute dynamical matrix.
1.2.4 Calculating Infra-Red (IR) Spectrum
EPCEs and ZPR Calculation using Frozen-Phonon
1.4.1 EPCE and ZPR using FP: Preparing the input files
1.4.2 EPCE and ZPR using FP: Post-processing the inputs.
Stochastic Method
4.1 Stochastic Calculation of Band Gap Renormalization.
Trajectory Analysis
1.5 Analysizing a Monte Carlo or Molecular Dynamics Trajectory.
1.5.1. Vibrational Density along Normal Mode
1.5.2. Calculation of Anharmonic Measure
How to use ORCA interface?
1.6.1 Stochastic Simulation Using ORCA
Nitrogen Vacancy Center in Diamond
Phonon Renormalizations of Vertical Excitation Energies
2.1 PhonoPy to PyEPFD conversion
2.2 Generating Stochastically Displaced Configurations
2.3 Converting XYZ files into a Quantum Espresso Input Deck
2.4 Phonon Renormalizations Single-Particle Levels
2.5 Phonon Renormalizations of Many-Body States