English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/95950
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


Towards a gauge invariant method for molecular chiroptical properties in TDDFT

AuthorsVarsano, Daniele; Espinosa Leal, Leonardo Ándres; Andrade, Xavier; Marques, Miguel A. L.; Felice, Rosa di; Rubio, Angel
Issue Date2009
PublisherRoyal Society of Chemistry (UK)
CitationPhysical Chemistry Chemical Physics 11(22): 4481-4489 (2009)
AbstractWe present an efficient scheme to calculate the chiroptical response of molecular systems within time dependent density functional theory using either a real-time propagation or a frequency-dependent Sternheimer method. The scheme avoids the commonly used sum over empty orbitals and has a very favorable scaling with system size. Moreover, the method is general and can be easily implemented. In the present work, we implemented it using a real-space pseudo-potential representation of the wave-functions and Hamiltonian. The specific use of non-local pseudo-potentials implies that a gauge correction term in the angular momentum operator must be included to ensure that the total scheme is fully gauge invariant. Applications to small organic chiral molecules are shown and discussed, addressing some deficiencies of present exchange–correlation functionals to describe the absolute position of the excitations. However, the shape or sign of the dichroism spectra comes out in excellent agreement with available experiments.
Publisher version (URL)http://dx.doi.org/10.1039/B903200B
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
Show full item record
Review this work

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.