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Original Articles

Benchmarking DFT surface energies with quantum Monte Carlo

, , &
Pages 609-612 | Received 31 Oct 2008, Accepted 18 Nov 2008, Published online: 20 Apr 2009

References

  • Alfè , D. and Gillan , M.J. 2004 . Efficient localized basis set for quantum Monte Carlo calculations on condensed matter . Phys. Rev. B , 70 161101
  • Alfè , D. and Gillan , M.J. 2006 . The energetics of oxide surfaces by quantum Monte Carlo . J. Phys.: Condens. Matter , 18 ( 35 ) : L435 – L440 .
  • S. Baroni, A.D. Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, et al., <  http://www.pwscf.org>
  • Fiorentini , V. and Methfessel , M. 1996 . Extracting convergent surface energies from slab calculations . J. Phys. Condens. Matter , 8 : 6525 – 6529 .
  • Foulkes , W. , Mitás , L. , Needs , R. and Rajagopal , G. 2001 . Quantum Monte Carlo simulations of solids . Rev. Modern Phys. , 73 : 33 – 83 .
  • Hammer , B. , Hansen , L.B. and Nørskov , J.K. 1999 . Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals . Phys. Rev. B , 59 : 7413 – 7421 .
  • Hohenberg , P. and Kohn , W. 1964 . Inhomogeneous electron gas . Phys. Rev. , 136 : B864 – B871 .
  • Kohn , W. and Sham , L. 1965 . Self-consistent equations including exchange and correlation effects . Phys. Rev. , 140 : A1133 – A1138 .
  • Kresse , G. and Furthmüller , J. 1996 . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set . Phys. Rev. B , 54 : 11169 – 11186 .
  • Kwee , H. , Zhang , S. and Krakauer , H. 2008 . Finite-size correction in many-body electronic structure calculations . Phys. Rev. Lett. , 100 ( 12 ) 126404
  • Manby , F.R. , Alfè , D. and Gillan , M.J. 2006 . Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride . Phys. Chem. Chem. Phys. , 8 : 5178 – 5180 .
  • Needs , R.J. , Towler , M.D. , Drummond , N.D. and López Ríos , P. 2008 . CASINO version 2.2 User Manual , Cambridge : University of Cambridge .
  • Perdew , J.P. , Chevary , J.A. , Vosko , S.H. , Jackson , K.A. , Pederson , M.R. , Singh , D.J. and Fiolhais , C. 1992 . Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation . Phys. Rev. B , 46 : 6671 – 6687 .
  • Perdew , J.P. , Burke , K. and Ernzerhof , M. 1996 . Generalized gradient approximation made simple . Phys. Rev. Lett. , 77 : 3865 – 3868 .
  • Trail , J.R. and Needs , R.J. 2005a . Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg . J. Chem. Phys. , 122 ( 17 ) 174109
  • Trail , J.R. and Needs , R.J. 2005b . Norm-conserving Hartree–Fock pseudopotentials and their asymptotic behavior . J. Chem. Phys. , 122 ( 1 ) 014112
  • Wu , Z. and Cohen , R.E. 2006 . More accurate generalized gradient approximation for solids . Phys. Rev. B , 73 235116
  • Yu , D. and Scheffler , M. 2004 . First-principles study of low-index surfaces of lead . Phys. Rev. B , 70 155417

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