Concepedia

SrTiO3 (001) surface and strained thin films: Atomic simulations using a tight-binding variable-charge model

R. Tétot, Nicolas Salles, Sylvain Landron, E. Amzallag

Surface Science · 2013 · 14 citations · 33 references

DOI

Concepts

References

33

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

, , +14

Charge equilibration for molecular dynamics simulations

Anthony K. Rappé, William A. Goddard · The Journal of Physical Chemistry · 1991 · 3.4K citations

, , +10