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.
Dynamical mean-field theory from a quantum chemical perspective
Rent:
Rent this article for
USD
10.1063/1.3556707
/content/aip/journal/jcp/134/9/10.1063/1.3556707
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/9/10.1063/1.3556707

Figures

Image of FIG. 1.
FIG. 1.

Spectral functions (density of states) from FCI, CISD, and RHF calculations for cubic hydrogen, at various lattice constants.

(A) a 0 = 1.40 Å, 9 bath orbitals, 300 frequency points.   (B) a 0 = 2.25 Å, 9 bath orbitals, 300 frequency points.

(C) a 0 = 2.50 Å, 9 bath orbitals, 300 frequency points.   (D) a 0 = 6.00 Å, 9 bath orbitals, 300 frequency points.

Image of FIG. 2.
FIG. 2.

Spectral function (density of states) obtained with CISD as a solver during the iterations of the self-consistency cycle for cubic hydrogen, at various lattice constants.

(A) a 0 = 1.40 Å, 9 bath orbitals, 300 frequency points.   (B) a 0 = 2.25 Å, 9 bath orbitals, 300 frequency points.

(C) a 0 = 2.50 Å, 9 bath orbitals, 300 frequency points.   (D) a 0 = 6.00 Å, 9 bath orbitals, 300 frequency points.

Image of FIG. 3.
FIG. 3.

Fitting accuracy for the real part of the hybridization for various numbers of bath orbitals. The number of frequencies employed was 128 and β = 128.

Image of FIG. 4.
FIG. 4.

Fitting accuracy for the imaginary part of the hybridization for various numbers of bath orbitals. The number of frequencies employed was 128 and β = 128.

Image of FIG. 5.
FIG. 5.

Fitting accuracy with different number of bath orbitals for the Hartree–Fock impurity spectral function of cubic hydrogen. The number of frequencies employed was 128 and β = 128.

Image of FIG. 6.
FIG. 6.

Spectral function (density of states) obtained with CISD solver for different number of bath orbitals for cubic hydrogen, a 0 = 2.25 Å.

Tables

Generic image for table

General DMFT loop structure. Note that the DMFT self-consistency is carried out on the imaginary frequency axis.

Generic image for table

DMFT self-consistency for . Note that all calculations are done on the imaginary frequency axis.

Generic image for table
Table I.

Total weight of CI coefficients of different classes of determinants [Hartree–Fock (HF), singly-excited (S), doubly-excited (D)] in the ground-state wavefunction of the impurity model as a function of lattice constant a 0.

Generic image for table
Table II.

Impurity model natural orbital occupancies for cubic hydrogen (nine bath orbitals) as a function of lattice constant a 0.

Generic image for table
Table III.

Natural orbital occupancies obtained with CISD solver during the iterations of self-consistent cycle for cubic hydrogen, a 0 = 2.5 Å, 9 bath orbitals, for exact parameters used to converge self-consistency see supplementary material.

Generic image for table
Table IV.

Impurity natural orbital occupancies obtained with CISD solver for cubic hydrogen at lattice constants 2.25 Å, using 5, 9, and 19 bath orbitals.

Loading

Article metrics loading...

/content/aip/journal/jcp/134/9/10.1063/1.3556707
2011-03-07
2014-04-16
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamical mean-field theory from a quantum chemical perspective
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/9/10.1063/1.3556707
10.1063/1.3556707
SEARCH_EXPAND_ITEM