Berlin 2012 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 98: Electronic Structure Theory

HL 98.3: Talk

Friday, March 30, 2012, 10:00–10:15, EW 202

Implementation of NMR into the LAPW method — •Robert Laskowski and Peter Blaha — Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

We present an full potential, all electron augmented plane wave (APW) implementation of the first-principle calculation of the NMR chemical shifts. In order to obtain the induced current we follow the perturbation approach [C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001)]. The calculated all electron current is represented in traditional APW manner, namely we use Fourier representation in the interstitial region and spherical harmonics representation inside non- overlapping atomic spheres. The current is integrated using a pseudo charge technic of Weinert. The implementation is validated by comparison of the computed chemical shifts for sets of solids and molecules with available published data.