Ab_init stress perturbation theory - Department of Physics and ...
Ab_init stress perturbation theory - Department of Physics and ...
Ab_init stress perturbation theory - Department of Physics and ...
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Incorporating atomic relaxation<br />
• Implemented as post-processing procedure in anaddb<br />
– New <strong>and</strong> modified routines: dielmore9.f, elast9.f, piezo9.f,<br />
instr9.f, invars9.f, outvars9.f, diel9.f, anaddb.f,<br />
defs_common.f, defs_basis.f<br />
• Full theoretical discussion in Infos/Theory/lr.pdf<br />
• Basic results:<br />
natom 3<br />
−1 −1<br />
αβ, γδ αβγδ , ∑∑ mi, αβ( )<br />
mi, nj nj,<br />
γδ<br />
mn= 1 ij=<br />
1<br />
C!<br />
= C +Ω ΛK<br />
Λ<br />
natom 3<br />
−1 −1<br />
αβ, γ<br />
=<br />
αβ, γ<br />
+Ω ∑∑Λmi, αβ( )<br />
mi, nj nj,<br />
γ<br />
mn= 1 ij=<br />
1<br />
e!<br />
e K Z<br />
CC !,<br />
– physical <strong>and</strong> clamped-atom elastic tensors<br />
– ee !,<br />
physical <strong>and</strong> clamped-atom piezoelectric tensors<br />
– K −1 pseudo-inverse Q=0 interatomic force constant matrix<br />
– Λ internal-strain “force response” tensor<br />
– Z Born effective charge matrix<br />
– All in Cartesian coordinates
![More Effective C++ [Meyers96]](https://img.yumpu.com/25323611/1/184x260/more-effective-c-meyers96.jpg?quality=85)
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