Improved transition metal surface energies from a generalized gradient approximation developed for quasi two-dimensional systems

Nonuniform density scaling in the quasi-two-dimensional (quasi-2D) regime is an important and challenging aspect of the density functional theory. Semilocal exchange-correlation energy functionals, developed by solving the dimensional crossover criterion in the quasi-2D regime, have great theoretica...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-04, Vol.152 (15), p.151101-151101
Main Authors: Patra, Abhilash, Jana, Subrata, Constantin, Lucian A., Chiodo, Letizia, Samal, Prasanjit
Format: Article
Language:English
Subjects:
Approximation
Criteria
Crossovers
Density functional theory
Mathematical analysis
Metal surfaces
Physics
Transition metals
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Summary:Nonuniform density scaling in the quasi-two-dimensional (quasi-2D) regime is an important and challenging aspect of the density functional theory. Semilocal exchange-correlation energy functionals, developed by solving the dimensional crossover criterion in the quasi-2D regime, have great theoretical and practical importance. However, the only semilocal generalized gradient approximation (GGA) that has been designed to satisfy this criterion is the Q2D-GGA [L. Chiodo et al., Phys. Rev. Lett. 108, 126402 (2012)]. Here, we establish the applicability, broadness, and accuracy of the Q2D-GGA functional by performing an extensive assessment of this functional for transition metal surface energies. The important characteristic of the surface density localization and oscillation due to the rearrangement of the d electrons is also shown for different metal surfaces.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5145367