Journal article

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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Publication status:: Published

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APA Style

Morris, A., Nicholls, R., Pickard, C., & Yates, J. R. (2014). OptaDOS: A tool for obtaining density of states, core-level and optical spectra from electronic structure codes. COMPUTER PHYSICS COMMUNICATIONS, 185(5), 1477–1485.

MLA Style

Morris, A., et al. “OptaDOS: A Tool for Obtaining Density of States, Core-Level and Optical Spectra from Electronic Structure Codes.” COMPUTER PHYSICS COMMUNICATIONS, vol. 185, no. 5, 2014, pp. 1477–85.

Chicago Style

Morris, A, R Nicholls, C Pickard, and JR Yates. 2014. “OptaDOS: A Tool for Obtaining Density of States, Core-Level and Optical Spectra from Electronic Structure Codes.” COMPUTER PHYSICS COMMUNICATIONS 185 (5): 1477–85.
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Publisher copy:: 10.1016/j.cpc.2014.02.013

Authors

+ Morris, A More by this author

Role:: Author

+ Nicholls, R More by this author

Role:: Author

+ Pickard, C More by this author

Role:: Author

+ Yates, JR More by this author

Role:: Author

Journal:: COMPUTER PHYSICS COMMUNICATIONS More from this journal
Volume:: 185
Issue:: 5
Pages:: 1477-1485
Publication date:: 2014-05-01
DOI:: 10.1016/j.cpc.2014.02.013
ISSN:: 0010-4655

Keywords:: Electronic structure

Density of states

Optical spectra

Density-functional theory

EELS
Pubs id:: pubs:452162
UUID:: uuid:7f6f33cc-f670-409e-9494-75ba8aab37d3
Local pid:: pubs:452162
Source identifiers:: 452162
Deposit date:: 2014-06-17

Terms of use

Copyright date:: 2014

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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