RT Journal Article
T1 Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes
A1 Fallaque, Joel
A1 Rodríguez-González, Sandra
A1 Martín, Fernando
A1 Díaz Blanco, Cristina
AB In view of the development and the importance that the studies of conductance through molecular junctions is acquiring, robust, reliable and easy-to-use theoretical tools are the most required. Here, we present an efficient implementation of the self-energy correction to density functional theory non-equilibrium Green functions method for TRANSIESTA package. We have assessed the validity of our implementation using as benchmark systems a family of acene complexes with increasing number of aromatic rings and several anchoring groups. Our theoretical results show an excellent agreement with experimentally available measurements assuring the robustness and accuracy of our implementation.
PB Institute of Physics
SN 0953-8984
YR 2022
FD 2022
LK https://hdl.handle.net/20.500.14352/92075
UL https://hdl.handle.net/20.500.14352/92075
LA eng
NO Fallaque, Joel G., et al. «Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes». Journal of Physics: Condensed Matter, vol. 34, n.o 43, octubre de 2022, p. 435901. https://doi.org/10.1088/1361-648X/ac89c4.
NO Ministerio de Ciencia e Innovación (España)
DS Docta Complutense
RD 7 oct 2024