Journal
PHYSICAL REVIEW B
Volume 85, Issue 3, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.035132
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Funding
- Austrian Science Fund (FWF) [SFB-F41]
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We present a full potential, all electron augmented plane wave (APW) implementation of first-principles calculations of NMR chemical shifts. In order to obtain the induced current we follow a perturbation approach [Pickard and Mauri, Phys. Rev. B 63, 245101 (2001)] and extended the common APW + local orbital (LO) basis by several LOs at higher energies. The calculated all-electron current is represented in traditional APW manner as Fourier series in the interstitial region and with a spherical harmonics representation inside the nonoverlapping atomic spheres. The current is integrated using a pseudocharge technique. The implementation is validated by comparison of the computed chemical shifts with some exact results for spherical atoms and for a set of solids and molecules with available published data.
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