[Pw_forum] atomic displacements in phonon calculations
Lorenzo Paulatto
lorenzo.paulatto at impmc.upmc.fr
Wed Mar 1 12:36:31 CET 2017
On Wednesday, March 1, 2017 11:54:01 AM CET Azadi, Sam wrote:
> Dear Experts,
>
> I’m interested to know that how the amplitude of atomic displacements are
> defined in DFPT calculations?
Hello, in density function perturbation theory, contrary to finite-differenes
method, there is no atom displacement: quantum-mechanics perturbation theory
is used.
See this reference: <http://journals.aps.org/rmp/abstract/10.1103/RevModPhys.
73.515> for details on the method how it is implemented in QE.
Tis lecture from Stefano Baroni to get a quick idea: < https://
www.dropbox.com/s/xi06fv6oz07j9du/EUSPec%202016%20%281%29.pdf?dl=0>
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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