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Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method
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10.1063/1.3283052
/content/aip/journal/jcp/132/3/10.1063/1.3283052
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3283052

Figures

Image of FIG. 1.
FIG. 1.

Timings for the correlated portion of the local 2-RDM method for the polyacetylene series in a minimal basis set. The time, given in minutes, increases linearly with system size.

Image of FIG. 2.
FIG. 2.

Structures of the diazobenzene derivatives treated with CIM methodologies.

Image of FIG. 3.
FIG. 3.

Structures of the water clusters treated with CIM methodologies.

Image of FIG. 4.
FIG. 4.

Structures of the hydroxyurea derivatives treated with CIM methodologies. The nitroxide radical is formed by removing the hydrogen bonded to the oxygen-bound nitrogen.

Image of FIG. 5.
FIG. 5.

Energy differences between hydroxyurea derivatives and their respective nitroxide radicals. Results are presented in kJ/mol for CIM-2-RDM and canonical CCSD methods in the minimal STO-6G basis set as well as DFT results in the 6-31G(d) basis set from Ref. 44. Each curve is shifted such that the relative stabilities of hydroxyurea are equivalent. The asterisk indicates calculations in which the half-filled orbital constituted its own cluster and its electron was not correlated with any other electrons.

Tables

Generic image for table
Table I.

Absolute and relative timings of local and full 2-RDM calculations for the polyacetylene series, , in a minimal basis set. Absolute timings of the local CIM method are given in minutes, and the relative timings of the CIM and full 2-RDM calculations are given as the ratio of the respective timings.

Generic image for table
Table II.

Correlation energies in Hartrees for polyacetylene as computed by canonical and local methods in a STO basis. The 2-RDM method provides energies intermediate in quality between the CCSD and CCSD(T) methods. In all cases, CIM methods capture more than 99.5% of the correlation energy computed with canonical orbitals. The thresholds used in the local calculations were and .

Generic image for table
Table III.

Correlation energies in Hartrees for polyacetylene as computed by canonical methods in the DH basis. Percentages of canonical correlation energies recovered by CIM methods are also presented. In all cases, CIM methods capture more than 99.3% of the correlation energy computed by their nonlocal counterparts. The thresholds used in these calculations were and . The percentage of the correlation energy recovered by CIM-2-RDM is with respect to canonical CCSD calculations.

Generic image for table
Table IV.

The percentages of the correlation energy recovered by CIM methods with respect to their nonlocal counterparts as well as the correlation energies in Hartrees from the nonlocal methods are presented for the trans isomer of several diazobenzenes in the STO-6G basis. In all cases CIM methods capture more than 99.4% of the correlation energy computed by their nonlocal analogs using canonical orbitals. The thresholds used in these calculations were and .

Generic image for table
Table V.

Correlation energies in Hartrees for several water clusters as computed by canonical methods in a STO basis. Percentages of correlation energy recovered by CIM methods are presented. In all cases, CIM methods capture more than 99.6% of the correlation energy computed with canonical orbitals. The thresholds used in these calculations were and .

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/content/aip/journal/jcp/132/3/10.1063/1.3283052
2010-01-20
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3283052
10.1063/1.3283052
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