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Using local orbitals to compute dynamical properties of materials

Pablo Ordejon 

Instituto de Ciencia de Materiales de Barcelona, CSIC (ICMAB), Campus UAB, Barcelona 08193, Spain

Abstract

The efficiency of electronic structure methods based on local orbitals makes them very competitive compared with traditional techniques such as plane waves. One of these methods, SIESTA, has proved extremely useful in hundreds of studies of a wide range of properties of materials. In this talk, I will present some results of recent efforts on studying dynamical properties of materials (both atomic and the electronic). With respect to atomic dynamics, these efforts include the calculation of difusion barriers of defects in solids, and the determination of phase diagrams in materials. Concerning the electronic dynamics, important advances have been made in calculating precise absorption spectra of clusters and molecules through Time-Dependent DFT, and non-equilibrium electronic transport in the ballistic regime in nano-scale structures. I will review selected examples of these subjects, to give a wide overview of the status of some of the current developements in the SIESTA project.

 

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Related papers

Presentation: invited oral at E-MRS Fall Meeting 2004, Symposium H, by Pablo Ordejon
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-28 00:29
Revised:   2009-06-08 12:55