A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.2961015
Reference55 articles.
1. Linear scaling electronic structure methods
2. Direct calculation of electron density in density-functional theory
3. A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules
4. Semiempirical molecular orbital calculations with linear system size scaling
5. Fast, accurate semiempirical molecular orbital calculations for macromolecules
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