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Electron Structure and Wavefunction
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Tutorial
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CP Dynamics Output
Contents
Index
Some Commented CPMD Job Examples
Subsections
Electron Structure and Wavefunction Properties
Required Files
Single Point Calculation
Electron Density, Electrostatic Potential, Electron Localization Function(ELF)
Canonical Orbitals, Unoccupied Orbitals
Dipole Moment, Atomic Charges
Projection on Atomic Orbitals, Population Analysis, etc.
Localized Orbitals, Wannier Centers
Methods to Compute the Ground State Wavefunction
- Default Settings:
- Steepest Descend:
- Preconditioned Conjugate Gradient:
- Preconditioned Conjugate Gradient with Line Search:
- Lanczos Diagonalization:
- Davidson Diagonalization:
- CP-dynamics with Simulated Annealing:
- CP-dynamics with Damped Dynamics:
Vibrational Spectra
Calculation of Vibrational Spectra
Prerequisites
Finite Differences
Point Group Symmetry
Linear Response
Pre-calculated Hessian
Generic Linear Response Kernel
Path-Integral MD
Preparing the Input
Initial State of the System
Path Integral MD Simulation
Analyzing the Output
Further Job Types
Costas Bekas 2008-09-04
