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2-B-a. Performance of DMET: Accuracy of calculation
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
This table shows the CCSD total energies (in a.u.), as well as the total
energy difference (in kcal/mol) of DMET, MP2, B3LYP (DFT), and HF with
respect to the reference CCSD value.
.. image:: img/Table_DMET_organic_compounds.png
:align: center
:width: 680pt
The total energy values of the DMET calculations agree with those
obtained from CCSD, with only a small error, even though the fragment
size in the DMET calculations is very small (i.e., there is only one
atom per fragment). The calculations require only about 5% of the
amplitudes (i.e., the parameters to be optimized) for tetrahedrane, and
only 0.1% for pentaprismane, compared to performing a CCSD calculation
of the full system. The number of terms of the Hamiltonian in DMET
calculations is 1.5% and 0.05% of the full system for tetrahedrane and
pentaprismane, respectively. A large amount of computational resources
will therefore be saved without affecting the accuracy of the
calculations.
2-B-b. Performance of DMET: Computational time
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
The table below shows the computation time required for the full CCSD
and DMET calculations, and the computation time of the DMET calculation
per fragment (i.e., the DMET calculation time divided by the number of
fragments used to decompose the molecule). Although the present examples
are based on a serial implementation of DMET, the DMET calculation for
each fragment can be trivially parallelized. Therefore, the DMET calculation
time per fragment corresponds approximately to that of DMET executed in parallel.
.. image:: img/Table_DMET_time_organic_compounds.png
:align: center
:width: 400
As shown in the plot, the computation time of the parallellized DMET
calculation (blue) begins to demonstrate its advantage over the full
CCSD calculation (red) as the molecular size increases.
.. image:: img/Time_plot.png
:align: center
:width: 400
3. OpenQEMIST-DMET sample calculation (classical simulation): A ring of 10 hydrogen atoms
-----------------------------------------------------------------------------------------
3-A. Sample DMET script for OpenQEMIST
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Here, we demonstrate how to perform DMET calculations using 1QBit’s
`OpenQEMIST (Quantum-Enabled Molecular ab Initio Simulation
Toolkit)