An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.2114847
Reference52 articles.
1. Linear scaling electronic structure methods
2. Linear Scaling Density Functional Calculations with Gaussian Orbitals
3. Recent progress in linear scalingab initioelectronic structure techniques
4. Direct calculation of electron density in density-functional theory
5. Direct calculation of electron density in density-functional theory
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