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Linear optical response of finite systems using multishift linear system solvers.

Abstract:

We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the sta...

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Publication status:
Published

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Publisher copy:
10.1063/1.4890736

Authors


Hübener, H More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Publisher:
American Institute of Physics Inc.
Journal:
The Journal of chemical physics
Volume:
141
Issue:
4
Pages:
044117
Publication date:
2014-07-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:655339a2-ed35-4eff-8e0e-6cb72dee0536
Source identifiers:
478791
Local pid:
pubs:478791
Language:
English

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