Concepedia

Empirical tight binding parameters for GaAs and MgO with explicit basis through DFT mapping

Yaohua Tan, Michael Povolotskyi, Tillmann Kubis, Yu He, Zhengping Jiang, Gerhard Klimeck, Timothy B. Boykin

Journal of Computational Electronics · 2013 · 32 citations · 18 references

DOI

Concepts

References

18

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

, , +16

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau, Oleg A. Vydrov, Artur F. Izmaylov et al. · The Journal of Chemical Physics · 2006 · 6.9K citations

, , +13

Simplified LCAO Method for the Periodic Potential Problem

J. C. Slater, G. F. Koster · Physical Review · 1954 · 5.2K citations

, , +15

Maximally localized generalized Wannier functions for composite energy bands

Nicola Marzari, David Vanderbilt · Physical review. B, Condensed matter · 1997 · 4.8K citations · Full text

, , +9

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies

Mark S. Hybertsen, Steven G. Louie · Physical review. B, Condensed matter · 1986 · 3.9K citations

, , +17