Concepedia

Numerical analysis of finite dimensional approximations of Kohn–Sham models

Huajie Chen, Xin-Gao Gong, Lianhua He, Yang Zhang, Aihui Zhou

Advances in Computational Mathematics · 2011 · 46 citations · 27 references

DOI

Concepts

References

27

Self-Consistent Equations Including Exchange and Correlation Effects

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

, , +15

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

The Geometry of Algorithms with Orthogonality Constraints

Alan Edelman, T. A. Arias, Steven T. Smith · SIAM Journal on Matrix Analysis and Applications · 1998 · 2.7K citations

, , +16

Convergence acceleration of iterative sequences. the case of scf iteration

Péter Pulay · Chemical Physics Letters · 1980 · 2.6K citations

, , +10

On the eigenfunctions of many‐particle systems in quantum mechanics

Tosio Kato · Communications on Pure and Applied Mathematics · 1957 · 2K citations

, , +13