Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes

DOI10.1016/j.jcp.2022.111023OpenAlexW3134568152WikidataQ114163360 ScholiaQ114163360MaRDI QIDQ2133782

Hsuan Ming Yu, Amartya S. Banerjee

Publication date: 5 May 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2103.00049

zbMATH Keywords

nanotubehelical symmetrycyclic symmetryKohn-Sham density functional theorytorsional deformationsstrain engineering

Mathematics Subject Classification ID

Numerical linear algebra (65Fxx) Numerical methods for partial differential equations, boundary value problems (65Nxx) Quantum theory (81-XX)

Related Items (1)

Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves

Uses Software

• Matlab
• ABINIT
• Quantum Espresso
• Lightspeed
• CASTEP
• ClusterES
• SPARC
• CheFSI
• CRYSTAL

Cites Work

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