Louisiana State University

"Convergence of the Planewave Approximations for Quantum Incommensurate Systems" by Daniel Massatt

Abstract:

Incommensurate structures arise from stacking single layers of low-dimensional materials on top of one another with misalignment such as an in-plane twist in orientation. While these structures are of significant physical interest, they pose many theoretical challenges due to the loss of periodicity.

In this paper, we characterize the density of states of  Schrödinger operators in the weak sense for the incommensurate system and develop novel numerical methods to approximate them. In particular, we (i) justify the thermodynamic limit of the density of states in the real space formulation; and (ii) propose efficient numerical schemes to evaluate the density of states based on planewave approximations and reciprocal space sampling.

We present both rigorous analysis and numerical simulations to support the reliability and efficiency of our numerical algorithms. 

Tuesday, February 7, 2023 at 3:30pm to 4:30pm

Louisiana Digital Media Center, 1034

Event Type

Lectures & Presentations

Target Audience

Students, Faculty, Staff

Topic

Research

Department
Center for Computation & Technology
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