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{Bustamante:2021:10.1103/PhysRevLett.126.087401,
author = {Bustamante, C and Gadea, E and Horsfield, A and Todorov, T and Lebrero, MCG and Scherlis, D},
doi = {10.1103/PhysRevLett.126.087401},
journal = {Physical Review Letters},
title = {Dissipative equation of motion for electromagnetic radiation in quantum dynamics},
url = {http://dx.doi.org/10.1103/PhysRevLett.126.087401},
volume = {126},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The dynamical description of the radiative decay of an electronically excited state in realistic many-particle systems is an unresolved challenge. In the present investigation electromagnetic radiation of the charge density is approximated as the power dissipated by a classical dipole, to cast the emission in closed form as a unitary single-electron theory. This results in a formalism of unprecedented efficiency, critical for ab initio modeling, which exhibits at the same time remarkable properties: it quantitatively predicts decay rates, natural broadening, and absorption intensities. Exquisitely accurate excitation lifetimes are obtained from time-dependent DFT simulations for C2+, B+, and Be, of 0.565, 0.831, and 1.97 ns, respectively, in accord with experimental values of 0.57±0.02, 0.86±0.07, and 1.77–2.5 ns. Hence, the present development expands the frontiers of quantum dynamics, bringing within reach first-principles simulations of a wealth of photophysical phenomena, from fluorescence to time-resolved spectroscopies.
AU  - Bustamante,C
AU  - Gadea,E
AU  - Horsfield,A
AU  - Todorov,T
AU  - Lebrero,MCG
AU  - Scherlis,D
DO  - 10.1103/PhysRevLett.126.087401
PY  - 2021///
SN  - 0031-9007
TI  - Dissipative equation of motion for electromagnetic radiation in quantum dynamics
T2  - Physical Review Letters
UR  - http://dx.doi.org/10.1103/PhysRevLett.126.087401
UR  - http://hdl.handle.net/10044/1/87076
VL  - 126
ER  -
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