Theoretical description of electronic excitations in extended systems: beyond the static material model

Theoretical description of electronic excitations in extended systems: beyond the static material model

The theoretical description of bistable materials requires dealing with the interplay of various phenomena, like temperature, environmental effects and electron correlation. We developed a procedure to combine the benefits of the molecular dynamics techniques with the accuracy of the ab initio wave...

Full description

Bibliographic Details
Main Author: Domingo Toro, Alex
Other Authors: Graaf, Coen de
Format: Doctoral Thesis
Language:English
Published: Universitat Rovira i Virgili 2011
Subjects:
Química Teórica
Química computacional
Espectroscopía
Dinámica Molecular
theoretical Chemistry
Computational chemistry
Spectroscopy
Molecular dynamics
54
544
Online Access:http://hdl.handle.net/10803/51760

Internet

http://hdl.handle.net/10803/51760

Similar Items