The OCEAN code

Please contact us if your paper makes use of the OCEAN code.

Publications on methods and implementations:

  1. K. Gilmore, J. 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.” Comp. Phys. Comm. 197, 109 (2015).
  2. J. Vinson, J. J. Rehr, J. J. Kas, and E. L. Shirley, “Bethe-Salpeter equation calculations of core excitation spectra.” Phys. Rev. B 83, 115106 (2011).

Publications using OCEAN:

  1. G. Spiekermann, M. Harder, K. Gilmore, P. Zalden, Ch. J. Sahle, S. Petitgirard, M. Wilke, N. Biedermann, C. Weis, W. Morgenroth, J. S. Tse, E. Kulik, N. Nishiyama, H. Yavaş, and C. Sternemann, “Persistent Octahedral Coordination in Amorphous GeO2 Up to 100 GPa by Kβ″ X-Ray Emission Spectroscopy,” Phys. Rev. X 9, 011025 (2019).
  2. Liang Li, Eungje Lee, John W. Freeland, Timothy T. Fister, Michael M. Thackeray, and Maria K. Y. Chan, “Identifying the Chemical Origin of Oxygen Redox Activity in Li-Rich Anti-Fluorite Lithium Iron Oxide by Experimental and Theoretical X-ray Absorption Spectroscopy,” Journal of Physical Chemistry Letters, 10, 806-812 (2019).
  3. Malte Wansleben, John Vinson, Ina Holfelder, Yves Kayser, Burkhard Beckhoff, “Valence‐to‐core X‐ray emission spectroscopy of Ti, TiO, and TiO2 by means of a double full‐cylinder crystal von Hamos spectrometer,” X-ray Spectrometry 48, 102 (2019).
  4. Harishchandra Singh, Mehmet Topsakal, Klaus Attenkofer, Tamar Wolf, Michal Leskes, Yandong Duan, Feng Wang, John Vinson, Deyu Lu, and Anatoly I. Frenkel, “Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate,” Phys. Rev. Materials 2, 125403 (2018).
  5. O. A. Paredes-Mellone, G. E. Stutz, S. A. Ceppi, P. Arneodo Larochette, S. Huotari, and K. Gilmore, “Li 1s core exciton in LiH studied by x-ray Raman scattering spectroscopy,” J. Phys.: Condens. Matter 31, 055501 (2018).
  6. Zengqing Zhuo, Chaitanya Das Pemmaraju, John Vinson, Chunjing Jia, Brian Moritz, Ilkyu Lee, Shawn Sallies, Qinghao Li, Jinpeng Wu, Kehua Dai, Yi-de Chuang, Zahid Hussain, Feng Pan, Thomas P. Devereaux, Wanli Yang, “Spectroscopic Signature of Oxidized Oxygen States in Peroxides,” J. Phys. Chem. Lett. 9, 6378 (2018).
  7. J. C. Woicik, C. Weiland, A. K. Rumaiz, M. Brumbach, N. F. Quackenbush, J. M. Ablett, and E. L. Shirley, “Revealing excitonic processes and chemical bonding in MoS2 by x-ray spectroscopy,” Phys. Rev. B 98, 115149 (2018).
  8. Eric Cockayne, Eric L. Shirley, Bruce Ravel, and Joseph C. Woicik, “Local atomic geometry and Ti 1s near-edge spectra in PbTiO3 and SrTiO3,” Phys. Rev. B 98, 014111 (2018).
  9. Scott K. Cushing, Michael Zürch, Peter M. Kraus, Lucas M. Carneiro, Angela Lee, Hung-Tzu Chang, Christopher J. Kaplan, and Stephen R. Leone, &rdquoHot phonon and carrier relaxation in Si(100) determined by transient extreme ultraviolet spectroscopy,” Structural Dynamics 5, 054302 (2018).
  10. Liang Li, Rui Zhang, John Vinson, Eric L. Shirley, Jeffrey P. Greeley, Jeffrey R. Guest, and Maria K. Y. Chan, “Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study,” Chem. Mater. 30, 1912 (2018).
  11. Cristoph J. Sahle, Johannes Niskanen, Keith Gilmore, and Sandro Jahn, “Exchange-correlation functional dependence of the O 1s excitation spectrum of water,” J. Elect. Spect. Relat. Phenom. 222, 57 (2018).
  12. Chun Zhan, Zhenpeng Yao, Jun Lu, Lu Ma, Victor A. Maroni, Liang Li, Eungje Lee, Esen E. Alp, Tianpin Wu, Jianguo Wen, Yang Ren, Christopher Johnson, Michael M. Thackeray, Maria K. Y. Chan, Chris Wolverton, and Khalil Amine, “Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox,” Nature Energy 2, 963–971 (2017).
  13. Johannes Niskanen, Christoph J. Sahle, Keith Gilmore, Frank Uhlig, Jens Smiatek, and Alexander Föhlisch, “Disentangling structural information from core-level excitation spectra,” Phys. Rev. E 96, 013319 (2017).
  14. Craig P. Schwartz, Francisco Ponce, Stephan Friedrich, Stephen P. Cramer, John Vinson, and David Prendergast, “Temperature and radiation effects are the flourine K-edge in LiF,” J. Elect. Spect. Relat. Phenom. 218, 30 (2017).
  15. F. Fossard, G. Hug, K. Gilmore, J. J. Kas, J. J. Rehr, F. D. Vila, and E. L. Shirley, “Quantitative first-principles calculations of valence and core excitation spectra of solid C60,” Phys. Rev. B 95, 115112 (2017).
  16. Yufeng Liang, John Vinson, Sri Pemmeraju, Walter Drisdell, Eric Shirley, and David Prendergast, “Accurate x-ray spectral predictions: An advanced self-consistent-field approach inspired by many-body perturbation theory,” Phys. Rev. Lett. 118, 096402 (2017).
  17. Hongxuan Guo, Evgheni Strelcov, Alexander Yulaev, Jian Wang, Narayana Appathurai, Stephen Urquhart, John Vinson, Subin Sahu, Michael Zwolak, and Andrei Kolmakov, “Enabling Photoemission Electron Microscopy in Liquids via Graphene-Capped Microchannel Arrays,” Nano Lett. 17, 1034 (2017).
  18. John Vinson, Terrence Jach, Matthias Müller, Rainer Unterumsberger, and Burkhard Beckhoff, “Quasiparticle lifetime broadening in resonant x-ray scattering of NH4NO3,” Phys. Rev. B 94, 035163 (2016).
  19. Craig Schwartz, Dennis Nordlund, Tsu-Chien Weng, Dimosthenis Sokaras, Lorelle Mansfield, Aditi S. Krishnapriyan, Kannan Ramanathan, Katherine E. Hurst, David Prendergast, Steven T. Christensen, “Electronic structure study of the CdS buffer layer in CIGS solar cells by X-ray absorption spectroscopy: Experiment and theory,” Sol. Energ. Mat. Sol. Cells, 149, 275 (2016).
  20. Angela N. Fioretti, Craig P. Schwartz, John Vinson, Dennis Nordlund, David Prendergast, Adele C. Tamboli, Christopher M. Caskey, Filip Tuomisto, Florence Linez, Steven T. Christensen, Eric S. Toberer, Stephan Lany, and Andriy Zakutayev, “Understanding and control of bipolar self-doping in copper nitride,” J. Appl. Phys. 119, 181508 (2016).
  21. John Vinson, Terrence Jach, W. T. Elam, and J. D. Denlinger, “Origins of extreme broadening mechanisms in near-edge x-ray spectra of nitrogen compounds,” Phys. Rev. B, 90, 205207 (2014).
  22. J. Vinson and J. J. Rehr, “Ab initio Bethe-Salpeter calculations of the x-ray absorption spectra of transition metals at the L-shell edges,” Phys. Rev. B 86, 195135 (2012).
  23. J. Vinson, J. J. Kas, F. D. Vila, J. J. Rehr, and E. L. Shirley, “Theoretical optical and x-ray spectra of liquid and solid H2O,” Phys. Rev. B 85, 045101 (2012).