Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session C19: Density Functional Theory and Beyond I
3:00 PM–6:00 PM,
Monday, March 15, 2021
Sponsoring
Units:
DCOMP DCP DCMP DPOLY
Chair: James Furness, Tulane Univ
Abstract: C19.00001 : A spectral scheme for Kohn-Sham Density Functional Theory of helical structures
3:00 PM–3:12 PM
Live
Presenter:
Shivang Agarwal
(University of California, Los Angeles)
Authors:
Shivang Agarwal
(University of California, Los Angeles)
Amartya Banerjee
(University of California, Los Angeles)
The electronic states in helical structures can be characterized by means of special solutions to the single electron problem called helical Bloch waves. Such solutions allow us to block-diagonalize the Kohn-Sham Hamiltonian and arrive at the governing equations. We write out these equations in helical coordinates and expand unknowns in terms of helical waves, i.e. helical symmetry adapted Laplacian eigenfunctions. We discuss the use of fast transforms for carrying out the eigenfunction expansion and the use of iterative techniques for diagonalization. We present example calculations involving nanotubes and nanoribbons to illustrate various computational aspects of our method.
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