Article ID Journal Published Year Pages File Type
5386412 Chemical Physics Letters 2010 5 Pages PDF
Abstract
The calculation of nondynamic correlation with single-determinant DFT is realized for practical applications through a self-consistent implementation of B05 model functional. It is accelerated using resolution-of-identity for the evaluation of exact-exchange energy density.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method
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