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Time-dependent density functional theory using atomic orbitals and the self-consistent Sternheimer equation

Abstract:

We present the implementation of linear-response time-dependent density functional theory based on the self-consistent Sternheimer equation and employing a basis set of numerical pseudo-atomic orbitals. We demonstrate this method by presenting test calculations on systems of increasing size ranging from benzene to chlorophyll a, and by comparing our results with those obtained within Casida's formalism and with previous calculations. We provide a detailed assessment of the accuracy of this me...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.89.085129

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Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Role:
Author
Journal:
Physical Review B More from this journal
Volume:
89
Issue:
8
Publication date:
2014-02-27
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
Language:
English
Pubs id:
pubs:458373
UUID:
uuid:1b543553-f9c6-45da-9c87-d85bf111690b
Local pid:
pubs:458373
Source identifiers:
458373
Deposit date:
2014-08-15

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