OCEAN
OCEAN is a versatile package for performing first-principles calculations of core edge spectroscopy. The many-body method is based on ground-state density-functional theory (DFT) and uses the Bethe-Salpeter equation. OCEAN utilizes the programs ABINIT or QuantumESPRESSO for ground-state DFT portion of the calculations. OCEAN is capable of producing various spectra including X-ray absorption near-edge spectra (XANES), X-ray emission spectra (XES), and non-resonant inelastic X-ray scatter (NRIXS or XRS). OCEAN is the result of collaboration between the Rehr group at the University of Washington and Eric Shirley at the National Institute of Standards and Technology (USA).
| Website | http://monalisa.phys.washington.edu/OCEAN/index.html |
| Licenses | Academic Free License 3.0 |
| Categories | Data analysis Sample simulation Spectroscopies DFT/HFT Modelling Computational Chemistry RIXS |
| Software Requirements | Abinit or QuantumESPRESSO; FFTW libraries |
| Hardware Requirements | - | Platforms | Linux |
| Languages | Fortran Perl |
| Input Formats | ASCII |
| Output Formats | ASCII |
| Contact email | keith.gilmore@esrf.eu |
| How-to | |
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User manual: http://monalisa.phys.washington.edu/OCEAN/ocean-documentation.html |
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| Documentation / Tutorials | |
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See EXAMPLES/ within distribution |
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| References | |
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Comp. Phys. Comm. 197, 109 (2015) K. Gilmore, John Vinson, E. L. Shirley, D. Prendergast, C. D. Pemmaraju, J. J. Kas, F. D. Vila, J. J. Rehr, “Efficient implementation of core-excitation Bethe-Salpeter equation calculation.” Phys. Rev. B 83, 115106 (2011) J. Vinson, J. J. Rehr, J. J. Kas, and E. L. Shirley, “Bethe-Salpeter equation calculations of core excitation spectra.” |
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| Instruments | ID20 (ESRF) ID32 (ESRF) |
