Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals-Reference-Cited by-同舟云学术

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Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

Published:2011-05-02 Issue:19 Volume:83 Page:
ISSN:1098-0121
Container-title:Physical Review B
language:en
Short-container-title:Phys. Rev. B

Author:

Hine Nicholas D. M.,Robinson Mark,Haynes Peter D.,Skylaris Chris-Kriton,Payne Mike C.,Mostofi Arash A.

Publisher

American Physical Society (APS)

Subject

Condensed Matter Physics,Electronic, Optical and Magnetic Materials

Link

http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.83.195102/fulltext

Reference68 articles.

1. Inhomogeneous Electron Gas

2. Self-Consistent Equations Including Exchange and Correlation Effects

3. Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients

4. Linear scaling electronic structure methods

5. Direct calculation of electron density in density-functional theory

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