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A converse approach to the calculation of NMR shielding tensors
T. Thonhauser, D. Ceresoli, Arash A. Mostofi +3
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect…
Dichroic f-sum rule and the orbital magnetization of crystals
Ivo Souza, David Vanderbilt
We consider the magnetic circular dichroism spectrum of a crystal with broken time-reversal symmetry in the electric-dipole approximation. Using the Kubo-Greenwood formula for the…
Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
A. A. Mostofi, J. R. Yates, Y. -S. Lee +3
We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other…
Spectral and Fermi surface properties from Wannier interpolation
Jonathan R. Yates, Xinjie Wang, David Vanderbilt +1
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of…