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.
Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
Rent:
Rent this article for
USD
10.1063/1.4722993
/content/aip/journal/jcp/136/20/10.1063/1.4722993
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/20/10.1063/1.4722993

Figures

Image of FIG. 1.
FIG. 1.

Approximation of the exponential exchange screening function with a scaled complementary error function. Both functions are displayed in the upper panel and their difference is displayed in the lower panel.

Image of FIG. 2.
FIG. 2.

Semiconductor band gap errors over HSE space. A subset of functionals with approximately equivalent accuracy extend from (0,0.19) to (0.83,1).

Image of FIG. 3.
FIG. 3.

Molecular formation energy errors over HSE space. A subset of functionals with approximately equivalent accuracy extend from (0,0.3) to (0.93,1).

Image of FIG. 4.
FIG. 4.

IP and EA errors in HSE space, comparing ΔSCF to eigenvalue-based estimates and including polarization corrections.

Image of FIG. 5.
FIG. 5.

IP of a dilute He n cluster, comparing −εHOMO(He n ) to E()−E(He n ) using the HSE06 functional and full Fock exchange with PBE correlation (HF+c), which correspond to the points (0.5, 0.25) and (0.0, 1.0) in HSE space. In HSE06, the ΔSCF and eigenvalue-based results converge for n → ∞. The electron-hole of is localized on one atom with HF+c and uniformly divided among all n atoms with HSE06. Any n-dependence is a size-consistency error.

Image of FIG. 6.
FIG. 6.

Binary reaction barrier height, molecular bond length, and semiconductor lattice constant errors in HSE space.

Image of FIG. 7.
FIG. 7.

Aggregate error in HSE space. The minimum of this error metric occurs at the HSE12 parameterization. HSE06 and HSE12s lie on a contour of equal error.

Tables

Generic image for table
Table I.

Comparison of r TF (from Eq. (4), without semicore d-states in ) and band gaps of the SC/40 set6 using 5 sX-DFT functionals described in the text, labelled by their exchange-correlation model, screening function, and screening length.

Generic image for table
Table II.

Summary of important functionals in HSE space and their performance on various tests discussed in this paper.

Loading

Article metrics loading...

/content/aip/journal/jcp/136/20/10.1063/1.4722993
2012-05-31
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/20/10.1063/1.4722993
10.1063/1.4722993
SEARCH_EXPAND_ITEM