New approach to the problem of semicore states in LAPW band structure calculations

Date: 30 August 2016

Venue: UAntwerpen, Campus Groenenborger, Room U. 241 - Groenenborgerlaan 171 - 2020 Antwerp (route: UAntwerpen, Campus Groenenborger)

Time: 3:00 PM - 4:00 PM

Organization / co-organization: Condensed Matter Theory

Short description: Condensed Matter Theory seminar presented by Dr Alexander Nikolaev


In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows).

We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. 

We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of some solids.

Condensed Matter Theory seminar presented by Dr Alexander Nikolaev, Lomonosov Moscow State University

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