\texttt{OptaDOS}: a tool for obtaining density of states, core-level and optical spectra from electronic structure codes

DOI10.1016/J.CPC.2014.02.013MaRDI QIDQ314204zbMATH OpenOpenAlexFDO

Authors Andrew J. Morris, Rebecca J. Nicholls, Chris J. Pickard, Jonathan R. Yates

Publication date 13 September 2016

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2014.02.013

zbMATH Keywords

density of statesdensity-functional theoryEELSelectronic structureoptical spectra

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Statistical mechanics of solids (82D20)

Recommendations

• TurboEELS -- a code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
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Cites work

• The Occurrence of Singularities in the Elastic Frequency Distribution of a Crystal

Cited in

(3)

• woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement
• TurboEELS -- a code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• Calculation of optical properties with spin-orbit coupling for warm dense matter

Describes a project that uses

Uses Software

• OptaDOS
• CASTEP

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