Electron Structure and Wavefunction Properties

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Electron Structure and Wavefunction Properties

In the following calculations we will be looking the different ways to compute the ground state wavefunction with CPMD and use that to calculate all kinds of properties. For simplicity we will look at an isolated water molecule and its properties.

Subsections

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

Costas Bekas 2008-09-04