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Software recommendations to construct band structures using tight binding

The sisl package can do exactly what you need. It should be easily extendible if you need some routines not implemented. There is also some tutorials, which has a focus on transport using the NEGF ...
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3 votes

Examples of anti-symmetric rank-3/4 tensors?

In this paper, the authors discuss the following nonlinear current response under an electric field: $$j_a=\chi_{abc}^{int}E_bE_c \tag{1}$$ in which $$\chi_{abc}^{int}=\int \dfrac{d\vec{k}}{(2\pi)^d} \...
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5 votes

Bending rigidity of the nanomaterial from MD simulation

Finally, a question involving my PhD! In my work I studied the nano-rigidity of DNA duplexes to see if they were good materials for making nano-walkers. (Spoiler alert: duplexes aren't great; origami ...

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