1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Developing the random phase approximation into a practical post-Kohn–Sham correlation model
Rent:
Rent this article for
USD
10.1063/1.2977789
/content/aip/journal/jcp/129/11/10.1063/1.2977789
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/11/10.1063/1.2977789
View: Tables

Tables

Generic image for table
Table I.

Performance of the Newton–Schulz iteration for computing . is the dimension of particle-hole vector space of the specified irreducible representation of the molecular point group, denotes the condition number, and the number of iterations required for , where the residual norm is defined in the Appendix. denotes the difference in the correlation energies in Hartrees computed from Eq. (44) using the Newton–Schulz iteration and Eq. (17) using diagonalization . The PBE GGA (Ref. 43) and cc-pVQZ (Refs. 44 and 45) basis sets were used to compute the KS ground state structure and KS orbitals (Ref. 46). Very fine grids [size 5 (Ref. 58)] were used in the PBE calculations.

Loading

Article metrics loading...

/content/aip/journal/jcp/129/11/10.1063/1.2977789
2008-09-17
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Developing the random phase approximation into a practical post-Kohn–Sham correlation model
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/11/10.1063/1.2977789
10.1063/1.2977789
SEARCH_EXPAND_ITEM