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.
Car–Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization
Rent:
Rent this article for
USD
10.1063/1.3155082
/content/aip/journal/jcp/130/23/10.1063/1.3155082
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/23/10.1063/1.3155082
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Comparison of SCF convergence using the Car–Parrinello method with dampened velocity for a uniform fictitious electron mass and first principles fictitious electron mass [see Sec. II (Methodology section) for details].

Image of FIG. 2.
FIG. 2.

Comparison of the computational cost for a single SCF iteration using diagonalization and CP-DMS at the level of theory. Computational cost is expressed as a ratio of the CPU time of a single SCF iteration of the test case relative to that of the 100 alanine molecule.

Image of FIG. 3.
FIG. 3.

Comparison of SCF convergence using conventional diagonalization and CP-DMS for a quantum dot at the level of theory (an additional set of AO is added to the LANL2MB basis).

Image of FIG. 4.
FIG. 4.

Comparison of the total computational cost of SCF wave function optimization using diagonalization and CP-DMS at the level of theory. Computational cost is expressed as a ratio of the total CPU time of the test case relative to that of a quantum dot.

Loading

Article metrics loading...

/content/aip/journal/jcp/130/23/10.1063/1.3155082
2009-06-19
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Car–Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/23/10.1063/1.3155082
10.1063/1.3155082
SEARCH_EXPAND_ITEM