Publication

Accurate band gaps of extended systems via efficient vertex corrections in GW

Alfredo Pasquarello, Wei Chen
2015
Journal Articles

Abstract

We propose the use of an approximate bootstrap exchange-correlation kernel to account for vertex corrections in self-consistent GW calculations. We show that the approximate kernel gives accurate band gaps for a variety of extended systems, including simple sp semiconductors, wide band-gap insulators, and transition-metal compounds with either closed or open d shells. The accuracy is comparable with that obtained via the solution of the Bethe-Salpeter equation but only at a fraction of the computational cost.

Official source

https://infoscience.epfl.ch/entities/publication/7a6ee073-ef03-4185-a37b-ceb6646f6f17

About this result

This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Accurate band gaps of extended systems via efficient vertex corrections in GW

Chat with Graph Search

Predicting the Nmr Chemical Shifts of Hydrides in Sabre-active Ir Complexes by Relativistic Dft

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Orbital-Resolved DFT plus U for Molecules and Solids