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OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes

Abstract:

We present OptaDOS, a program for calculating core-electron and low-loss electron energy loss spectra (EELS) and optical spectra along with total-, projected- and joint-density of electronic states (DOS) from single-particle eigenenergies and dipole transition coefficients. Energy-loss spectroscopy is an important tool for probing bonding within a material. Interpreting these spectra can be aided by first principles calculations. The spectra are generated from the eigenenergies through integr...

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Publisher copy:
10.1016/j.cpc.2014.02.013
Journal:
Computer Physics Communications More from this journal
Volume:
185
Issue:
5
Pages:
1477-1485
Publication date:
2014-05-01
DOI:
ISSN:
0010-4655
Language:
English
Keywords:
Pubs id:
pubs:466438
UUID:
uuid:8a0a0af0-0a02-4a3a-b67f-366f6fea3ac5
Local pid:
pubs:466438
Source identifiers:
466438
Deposit date:
2014-06-17

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