Concepedia

Machine learning advent and derivative discontinuity of DFT functionals over gap state predictions among ACeO3 (A = Ba2+, Sr2+, Ca2+, Mg2+) proton conductors

D. Vignesh, Ela Rout

Computational Materials Science · 2023 · 14 citations · 63 references

DOI

Concepts

References

63

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

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Hybrid functionals based on a screened Coulomb potential

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics · 2003 · 19.2K citations

, , +9

Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study

S. L. Dudarev, Gianluigi A. Botton, Sergey Y. Savrasov et al. · Physical review. B, Condensed matter · 1998 · 14.8K citations

, , +17

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Yan Zhao, Donald G. Truhlar · The Journal of Chemical Physics · 2006 · 5.1K citations

, , +17