Cyclic density functional theory: a route to the first principles simulation of bending in nanostructures
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Publication:2119187
DOI10.1016/j.jmps.2016.08.007zbMath1482.74135OpenAlexW2411573120MaRDI QIDQ2119187
Phanish Suryanarayana, Amartya S. Banerjee
Publication date: 23 March 2022
Published in: Journal of the Mechanics and Physics of Solids (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.jmps.2016.08.007
finite-differencesKohn-Sham density functional theoryobjective structuresbending deformationscyclic symmetry group
Finite difference methods applied to problems in solid mechanics (74S20) Analysis of microstructure in solids (74N15)
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Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes ⋮ Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves ⋮ Phase transformations and compatibility in helical structures
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Cites Work
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