A functional designed to include surface effects into self-consistent density-functional theory calculations.

Keywords

Density functional theory, Hybrid functional, Orbital-free density functional theory, Surface (topology), Functional theory

References

No references recorded for this paper.

Cited by

• Experimental and theoretical P-V-T equation of state for Os2B3Kaleb Burrage, Chia-Min Lin, Wei-Chih Chen — 2021

Related papers

• Density functional theory for d‐ and f‐electron materials and compoundsAnn E. Mattsson, J. M. Wills — 2016
• Density-density functionals and effective potentials in many-body electronic structure calculationsFernando A. Reboredo, Paul R. C. Kent — 2008
• A self‐contained and portable density functional theory library for use in Ab Initio quantum chemistry programsPaweł Sałek, Andreas Heßelmann — 2007
• Linear scaling of density functional algorithmsEllen B. Stechel, Peter J. Feibelman, A. R. Williams — 1993
• Building wave functions for large molecules from their fragmentsRubén Santamaría, J. A. Mondragón-Sánchez, M.A. Cunningham — 2001
• Linear-scaling self-consistent implementation of the van der Waals density functionalAndris Guļāns, M. J. Puska, R. M. Nieminen — 2009
• The formulation and use of density functional theory.Jaime Keller — 1988
• Accurate total energies without self-consistency.David M. Benoit, Daniel Sebastiani, Michele Parrinello — 2001