Ionization Potentials of Solids

Category: Scientific Highlights

The Importance of Vertex Corrections

ABSTRACT:

The wavefunction of electrons is anti-symmetric: when the coordinates of two electrons are exchanged, the wavefunction changes sign. This fundamental property is neglected in most state of the art calculations for quasiparticle energies. We have developed an efficient scheme to correct for the resulting error, and we show that the corrections are important. For instance, the description of the ionization potential, the energy required to remove an electron from the system, improves significantly.

Ionization potential for many materials. The most accurate results are for the present method (red line).

Grüneis, Andreas and Kresse, Georg and Hinuma, Yoyo and Oba, Fumiyasu
Ionization Potentials of Solids: The Importance of Vertex Corrections
Phys. Rev. Lett.
2014 - 112 9 096401
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