Impact of widely used approximations to the G0W0 method: an all-electron perspective

Details Impact of widely used approximations to the G0W0 method: an all-electron perspective Impact of widely used approximations to the G0W0 method: an all-electron perspective

Feb 2012

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2012njph...14b3006l&link_type=abstract

New Journal of Physics, Volume 14, Issue 2, pp. 023006 (2012).

Physics

Scientific paper

Focusing on the fundamental band gaps in Si, diamond, BN, LiF, AlP, NaCl, CaSe and GaAs, and the semicore d-state binding energies in ZnS, ZnSe, ZnTe, CdS, CdSe, CdTe and GaN, we study the differences between the all-electron (AE) and the pseudopotential (PP)-based G0W0 method. Leaving aside issues related to the choice of PPs within PP-G0W0, we analyze in detail the well-known discrepancies between AE-G0W0 and PP-G0W0 band gaps by separately addressing the approximations underlying PP-G0W0, i.e. the frozen-core approximation, the core-valence partitioning and the use of pseudo-wavefunctions. The largest differences, of the order of eV, appear in the exchange part of the self-energy and the exchange-correlation potential due to the core-valence partitioning. These differences cancel each other and, in doing so, make the final core-valence partitioning effect on the band gaps controllable when the semicore states are treated as valence states. This cancelation, however, is incomplete for semicore d-state binding energies, due to the strong interaction between these semicore states and the deep core. From our comprehensive analysis, we conclude that reliably describing the many-body interactions at the G0W0 level and providing benchmark results require an AE treatment.

Affiliated with

Also associated with

No associations

Rating

Impact of widely used approximations to the G0W0 method: an all-electron perspective does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Impact of widely used approximations to the G0W0 method: an all-electron perspective, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Impact of widely used approximations to the G0W0 method: an all-electron perspective will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1379172