2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1997

Predicting new materials from first principles (and their properties)

Authors: M.A.L. Marques

Ref.: Nanobio Spectroscopy Group, San Sebastián, Spain, 03/06/2013 (2013)

Abstract: In this seminar I will discuss two recent developments from our group in Lyon. (i) The first concerns the inclusion of phonons in the calculation of the quasiparticle band gap of polar materials. In order to take into account the polarization effects due to the infrared active phonons, we develop a model whose may ingredients are the LO and TO phonon frequencies and the plasmon-pole model for the dielectric function. Combining this with quasiparticle scGW allows us to decrease the errors in the band gap to a mere 3%, a factor of 3 smaller than standard scGW. (ii) In the second part of the seminar I will discuss our efforts in the field of global structural prediction. In particular, I will refer to our results in the areas of photovoltaics and hydrogen storage.

Download