Vibrational coupling: most important, often ignored, and a challenge for ab-initio theory
- Heiko Appel (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany)
- Christian Carbogno (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany)
- Claudia Draxl (Humboldt University Berlin, Germany)
- Matthias Scheffler (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany)
Vibrational couplings play an important role for a large range of fields and applications, including polaron-driven superconductivity, heat transport, current induced forces in charge transport, thermoelectric effects, photoemission spectroscopy, or defect physics in semiconductors. In the theoretical description of the corresponding materials and processes they are however often ignored. The proper inclusion of such effects poses a challenge for theory, since different interactions of comparable strength (electron-electron, electron-phonon) have to be taken into account on an equal footing.
With the planned workshop we intend to bring together researchers from different backgrounds but common interest in vibrational couplings to identify and address open problems and challenges which are shared among the different fields. In each of these research areas there is a large body of specialized expertise available. We therefore intend to establish within the workshop a common forum to allow for an exchange of methodologies and to stimulate new developments which help to tackle the challenges posed by applications.
The main goal of the workshop is to enhance the quality of theoretical and computational research on the various phenomena that are affected by electron-vibrational interactions. We plan to run this working as a "discussion meeting" where invited speakers lecture for 40 minutes. This period is then followed by 20 minutes guided discussion.
S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi, Phonons and related crystal properties from
density-functional perturbation theory, Rev. Mod. Phys. 73, 515 (2001).
K. Parlinski, Z. Li, Y. Kawazoe, First-principles determination of the soft mode in cubic ZrO2, Phys. Rev. Lett. 78, 4063 (1997).
J. Garg, N. Bonini, B. Kozinsky, N. Marzari, Role of disorder and anharmonicity in the thermal conductivity of silicon-germanium alloys: a first-principles study, Phys. Rev. Lett. 106, 045901 (2011).
D. Donadio, G. Galli, Atomistic simulations of heat transport in silicon nanowires, Phys. Rev. Lett. 102, 195901 (2009).
E.J. McEniry, Y. Wang, D. Dundas, T.N. Todorov, L. Stella, R.P. Miranda, A.J. Fisher, A.P. Horsfield,
C.P. Race, D.R. Mason, W.M.C. Foulkes, A.P. Sutton, "Modelling non-adiabatic processes using correlated electron-ion dynamics, Eur. Phys. J. B, 77, 305 (2010).
V.M. Axt, S. Mukamel, Nonlinear optics of semiconductor and molecular nanostructures; a common
perspective, Rev. Mod. Phys. 70, 145 (1998).
A. Floris, G. Profeta, N. N. Lathiotakis, M. Lüders, M.A.L. Marques, C. Franchini, E.K.U. Gross,
A. Continenza, S. Massidda, Superconducting properties of MgB2 from first principles, Phys. Rev. Lett. 94, 037004 (2005).
A. Marini, "Ab initio finite-temperature excitons", Phys. Rev. Lett. 101, 106405 (2008).
A. Eiguren, C. Ambrosch-Draxl, "Complex quasi-particle band structure induced by electron-phonon interaction: band splitting in the 1x1 hydrogen covered W(110) surface, Phys. Rev. Lett. 101, 036402