LAUSR.org creates dashboard-style pages of related content for over 1.5 million academic articles. Sign Up to like articles & get recommendations!

Simple vertex correction improves GW band energies of bulk and two-dimensional crystals

Photo by benchaccounting from unsplash

The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and… Click to show full abstract

The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous justification. In this work we remedy this situation by including a simple vertex correction that is consistent with an LDA starting point. We analyse the effect of the self-energy by splitting it into a short-range and long-range term which are shown to govern respectively the center and size of the band gap. The vertex mainly improves the short-range correlations and therefore has a small effect on the band gap, while it shifts the band gap center up in energy by around 0.5 eV in good agreement with experiments. Our analysis also explains how the relative importance of short- and long-range interactions in structures of different dimensionality is reflected in their QP energies. Inclusion of the vertex comes at practically no extra computational cost and even improves the basis set convergence compared to GW. The method thus provides an efficient and rigorous improvement over the GW approximation and sets a new standard for quasiparticle calculations of solids.

Keywords: correction improves; band gap; simple vertex; vertex correction; band

Journal Title: Physical Review B
Year Published: 2017

Link to full text (if available)


Share on Social Media:                               Sign Up to like & get
recommendations!

Related content

More Information              News              Social Media              Video              Recommended



                Click one of the above tabs to view related content.