Accurate surface and adsorption energies from many-body perturbation theory
10.1038/nmat2806
Crossref journal-article
Springer Science and Business Media LLC
Nature Materials (297)
Bibliography

Schimka, L., Harl, J., Stroppa, A., Grüneis, A., Marsman, M., Mittendorfer, F., & Kresse, G. (2010). Accurate surface and adsorption energies from many-body perturbation theory. Nature Materials, 9(9), 741–744.

Authors 7
  1. L. Schimka (first)
  2. J. Harl (additional)
  3. A. Stroppa (additional)
  4. A. Grüneis (additional)
  5. M. Marsman (additional)
  6. F. Mittendorfer (additional)
  7. G. Kresse (additional)
References 31 Referenced 523
  1. Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965). (10.1103/PhysRev.140.A1133) / Phys. Rev. by W Kohn (1965)
  2. Hammer, B., Hansen, L. B. & Nørskov, J. K. Improved adsorption energetics within density-functional theory using revised Perdew–Burke–Ernzerhof functionals. Phys. Rev. B 59, 7413–7421 (1999). (10.1103/PhysRevB.59.7413) / Phys. Rev. B by B Hammer (1999)
  3. Nozières, P. & Pines, D. Correlation energy of a free electron gas. Phys. Rev. 111, 442–454 (1958). (10.1103/PhysRev.111.442) / Phys. Rev. by P Nozières (1958)
  4. Feibelman, P. J. et al. The CO/Pt(111) puzzle. J. Phys. Chem. B 105, 4018–2025 (2001). (10.1021/jp002302t) / J. Phys. Chem. B by PJ Feibelman (2001)
  5. Gil, A. et al. Site preference of CO chemisorbed on Pt(111) from density functional calculations. Surf. Sci. 530, 71–86 (2003). (10.1016/S0039-6028(03)00307-8) / Surf. Sci. by A Gil (2003)
  6. Mason, S. E., Grinberg, I. & Rappe, A. M. First-principles extrapolation method for accurate CO adsorption energies on metal surfaces. Phys. Rev. B 69, 161401 (2004). (10.1103/PhysRevB.69.161401) / Phys. Rev. B by SE Mason (2004)
  7. Wang, Y., de Gironcoli, S., Hush, N. S. & Reimers, J. R. Successful a priori modeling of CO adsorption on Pt(111) using periodic hybrid density functional theory. J. Am. Chem. Soc. 129, 10402–10407 (2007). (10.1021/ja0712367) / J. Am. Chem. Soc. by Y Wang (2007)
  8. Stroppa, A. & Kresse, G. The shortcomings of semi-local and hybrid functionals: What we can learn from surface science studies. New J. Phys. 10, 063020 (2008). (10.1088/1367-2630/10/6/063020) / New J. Phys. by A Stroppa (2008)
  9. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996). (10.1103/PhysRevLett.77.3865) / Phys. Rev. Lett. by JP Perdew (1996)
  10. Diaz, C. et al. Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111). Science 326, 832–834 (2009). (10.1126/science.1178722) / Science by C Diaz (2009)
  11. Armiento, R. & Mattsson, A. E. Functional designed to include effects in self-consistent density functional theory. Phys. Rev. B 72, 085108 (2005). (10.1103/PhysRevB.72.085108) / Phys. Rev. B by R Armiento (2005)
  12. Perdew, J. P. et al. Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100, 136406 (2008). (10.1103/PhysRevLett.100.136406) / Phys. Rev. Lett. by JP Perdew (2008)
  13. Lee, C., Yang, W. & Parr, R. Development of the Colle–Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785–789 (1988). (10.1103/PhysRevB.37.785) / Phys. Rev. B by C Lee (1988)
  14. Hedin, L. New method for calculating the one-particle Green’s function with application to the electron-gas problem. Phys. Rev. 139, A796–A823 (1965). (10.1103/PhysRev.139.A796) / Phys. Rev. by L Hedin (1965)
  15. Blyholder, G. J. Molecular orbital view of chemisorbed carbon monoxide. J. Phys. Chem. 68, 2772–2777 (1964). (10.1021/j100792a006) / J. Phys. Chem. by GJ Blyholder (1964)
  16. Hammer, B., Morikawa, Y. & Nørskov, J. K. CO chemisorption at metal surfaces and overlayers. Phys. Rev. Lett. 76, 2141–2144 (1996). (10.1103/PhysRevLett.76.2141) / Phys. Rev. Lett. by B Hammer (1996)
  17. Van Santen, R. A. Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach (Wiley-VCH, 2006). (10.1002/9783527610846) / Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach by RA Van Santen (2006)
  18. Krukau, A. V., Vydrov, O. A., Izmaylov, A. F. & Scuseria, G. E. Influence of the exchange screening parameter on the performance of screened hybrid functionals. J. Chem. Phys. 125, 224106 (2006). (10.1063/1.2404663) / J. Chem. Phys. by AV Krukau (2006)
  19. Anazawa, T., Kinoshita, I. & Matsumoto, Y. Two-photon photoemission study of CO/Pt(111). J. Electron Spectrosc. Relat. Phenom. 88, 585–590 (1998). (10.1016/S0368-2048(97)00131-X) / J. Electron Spectrosc. Relat. Phenom. by T Anazawa (1998)
  20. Tsilimis, G., Kutzner, J. & Zacharias, H. Photoemission study of clean and c(4×2)-2CO-covered Pt(111) using high-harmonic radiation. Appl. Phys. A 76, 743–749 (2003). (10.1007/s00339-002-1496-3) / Appl. Phys. A by G Tsilimis (2003)
  21. Hu, Q-M., Reuter, K. & Scheffler, M. Towards an exact treatment of exchange and correlation in materials: Application to the CO adsorption puzzle and other systems. Phys. Rev. Lett. 98, 176103 (2007). (10.1103/PhysRevLett.98.176103) / Phys. Rev. Lett. by Q-M Hu (2007)
  22. Ren, X., Rinke, P. & Scheffler, M. Exploring the random phase approximation: Application to CO adsorbed on Cu(111). Phys. Rev. B 80, 045402 (2009). (10.1103/PhysRevB.80.045402) / Phys. Rev. B by X Ren (2009)
  23. Harl, J. & Kresse, G. Accurate bulk properties from approximate many-body techniques. Phys. Rev. Lett. 103, 056401 (2009). (10.1103/PhysRevLett.103.056401) / Phys. Rev. Lett. by J Harl (2009)
  24. Tyson, W. R. & Miller, W. A. Surface free energies of solid metals: Estimation from liquid surface tension measurements. Surf. Sci. 62, 267–276 (1977). (10.1016/0039-6028(77)90442-3) / Surf. Sci. by WR Tyson (1977)
  25. Vitos, L., Ruban, A. V., Skriver, H. L. & Kollàr, J. The surface energy of metals. Surf. Sci. 411, 186–202 (1998). (10.1016/S0039-6028(98)00363-X) / Surf. Sci. by L Vitos (1998)
  26. Abild-Pedersen, F. & Andersson, M. P. CO adsorption energies on metals with correction for high coordination adsorption sites —a density functional study. Surf. Sci. 601, 1747–1753 (2007). (10.1016/j.susc.2007.01.052) / Surf. Sci. by F Abild-Pedersen (2007)
  27. Rohlfing, M. & Bredow, T. Binding energy of adsorbates on a noble-metal surface: Exchange and correlation effects. Phys. Rev. Lett. 101, 266106 (2008). (10.1103/PhysRevLett.101.266106) / Phys. Rev. Lett. by M Rohlfing (2008)
  28. Jenkins, S. J. Aromatic adsorption on metals via first-principles density functional theory. Proc. R. Soc. A 465, 2949–2976 (2009). (10.1098/rspa.2009.0119) / Proc. R. Soc. A by SJ Jenkins (2009)
  29. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994). (10.1103/PhysRevB.50.17953) / Phys. Rev. B by PE Blöchl (1994)
  30. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999). (10.1103/PhysRevB.59.1758) / Phys. Rev. B by G Kresse (1999)
  31. Shishkin, M., Marsman, M. & Kresse, G. Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections. Phys. Rev. Lett. 99, 246403 (2007). (10.1103/PhysRevLett.99.246403) / Phys. Rev. Lett. by M Shishkin (2007)
Dates
Type When
Created 15 years ago (July 25, 2010, 2:02 p.m.)
Deposited 3 years, 1 month ago (July 6, 2022, 3:25 p.m.)
Indexed 2 weeks, 3 days ago (Aug. 5, 2025, 8:29 a.m.)
Issued 15 years ago (July 25, 2010)
Published 15 years ago (July 25, 2010)
Published Online 15 years ago (July 25, 2010)
Published Print 14 years, 11 months ago (Sept. 1, 2010)
Funders 0

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@article{Schimka_2010, title={Accurate surface and adsorption energies from many-body perturbation theory}, volume={9}, ISSN={1476-4660}, url={http://dx.doi.org/10.1038/nmat2806}, DOI={10.1038/nmat2806}, number={9}, journal={Nature Materials}, publisher={Springer Science and Business Media LLC}, author={Schimka, L. and Harl, J. and Stroppa, A. and Grüneis, A. and Marsman, M. and Mittendorfer, F. and Kresse, G.}, year={2010}, month=jul, pages={741–744} }