Imperial College London
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ProfessorAndrewHorsfield

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 6753a.horsfield

 
 
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Location

 

Bessemer B331Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{boleininger:2017:10.1063/1.4995611,
author = {boleininger, M and Horsfield, AP},
doi = {10.1063/1.4995611},
journal = {Journal of Chemical Physics},
title = {Efficient local-orbitals based method for Ultrafast Dynamics},
url = {http://dx.doi.org/10.1063/1.4995611},
volume = {147},
year = {2017}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Computer simulations are invaluable for the study of ultrafast phenomena, as they allow us to directly access the electron dynamics. We present an efficient method for simulating the evolution of electrons in molecules under the influence of time-dependent electric fields, based on the Gaussian tight binding model. This model improves upon standard self-charge-consistent tight binding by the inclusion of polarizable orbitals and a self-consistent description of charge multipoles. Using the examples of bithiophene, terthiophene, and tetrathiophene, we show that this model produces electrostatic, electrodynamic, and explicitly time-dependent properties in strong agreement with density-functional theory, but at a small fraction of the cost.
AU  - boleininger,M
AU  - Horsfield,AP
DO  - 10.1063/1.4995611
PY  - 2017///
SN  - 1089-7690
TI  - Efficient local-orbitals based method for Ultrafast Dynamics
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.4995611
UR  - http://hdl.handle.net/10044/1/50079
VL  - 147
ER  -
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