Extending Solid-State Calculations to Ultra-Long-Range Length Scales

T. Müller, S. Sharma, E. K.U. Gross, J. K. Dewhurst*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

We present a method that enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the microscopic details of the electronic structure, are made possible. Our approach is based on a generalization of the Bloch state, which involves an additional sum over a finer grid in reciprocal space around each k point. We show that this allows for modulations in the density and magnetization of arbitrary length on top of a lattice-periodic solution. Based on this, we derive a set of ultra-long-range Kohn-Sham equations. We demonstrate our method with a sample calculation of bulk LiF subjected to an arbitrary external potential containing nearly 3500 atoms. We also confirm the accuracy of the method by comparing the spin density wave state of bcc Cr against a direct supercell calculation starting from a random magnetization density. Furthermore, the spin spiral state of ?-Fe is correctly reproduced.

Original languageAmerican English
Article number256402
JournalPhysical Review Letters
Volume125
Issue number25
DOIs
StatePublished - 16 Dec 2020

Bibliographical note

Publisher Copyright:
© 2020 American Physical Society.

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