de.mpg.escidoc.pubman.appbase.FacesBean
Deutsch
 
Hilfe Wegweiser Impressum Kontakt Einloggen
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Zeitschriftenartikel

Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons39373

Shang,  Honghui
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21413

Carbogno,  Christian
Theory, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons22064

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

Externe Ressourcen
Es sind keine Externen Ressourcen verfügbar
Volltexte (frei zugänglich)

1610.03756.pdf
(Preprint), 3MB

Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

Shang, H., Carbogno, C., Rinke, P., & Scheffler, M. (2016). Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space. Computer Physics Communications. Retrieved from http://arxiv.org/abs/1610.03756.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-002B-BC6D-E
Zusammenfassung
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.