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Sparse tensor framework for implementation of general local correlation methods
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10.1063/1.4798940
/content/aip/journal/jcp/138/14/10.1063/1.4798940
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4798940

Figures

Image of FIG. 1.
FIG. 1.

An example of the storage of the pair list array . The two-valued array on the left contains the j values and pointers to sequences of i values. The last entry in each column has an empty index but is needed to contain the pointer to the last value in the next column. The array on the right contains the i values and pointers that can be used to address domain arrays.

Image of FIG. 2.
FIG. 2.

Sorted ranges of blocks, which may occur for indices in a triple list and require additional permutations.

Image of FIG. 3.
FIG. 3.

General contraction . The outer loop runs over all global defining indices that appear in the resulting tensor, even if they are not defining indices for this tensor.

Image of FIG. 4.
FIG. 4.

Terms added to the LCCD residual to obtain QLCCD, denoted as nonantisymmetrized Goldstone diagrams (with lines labelled by spatial orbitals). Terms (a) and (b) arise in the x ik and x ad contributions in Eq. (25) ; and term (c) arises through the contribution .

Image of FIG. 5.
FIG. 5.

Symmetric dissociation of two hydrogen atoms from a water molecule (angle is fixed to 107.6°) using cc-pVDZ, κosv = 0.999 and no pair-list restrictions. (The lines are not visibly changed using full canonical methods for this very small system).

Image of FIG. 6.
FIG. 6.

N2 dissociation using cc-pVDZ, κosv = 0.999 and no pair-list restrictions. (The lines are not visibly changed using full canonical methods for this very small system).

Tables

Generic image for table
Table I.

Timings and ground-state energies for gly2 calculated with various methods: denotes the time for each coupled-cluster iteration, and the total time.

Generic image for table
Table II.

Timings and ground-state energies for gly4 calculated with various methods: denotes the time for each coupled-cluster iteration, and the total time.

Generic image for table
Table III.

Mean absolute deviation (MAD), root mean squared deviation (RMSD), and maximal deviation (MAX) of reaction energies (cc-pVTZ) from Ref. 71 , using κosv = 0.999. (a) Reaction energies compared to canonical CCSD(T) calculations. (b) Reaction energies compared to OSV-CCD results.

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/content/aip/journal/jcp/138/14/10.1063/1.4798940
2013-04-08
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Sparse tensor framework for implementation of general local correlation methods
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4798940
10.1063/1.4798940
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