Competition
Calculating potential energy surface of ground states of small molecules (GS-PES)
Record Detail

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Overview

Author
QunaSys
Date
20190725
Case
1 (Expectation value)
Method
Ansatz
HardwareEfficient, depth=5
Optimizer
sequential minimal optimization
Mapping
bravyi-kitaev
Score
26.16343

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.283151 591.00
H4line 44.358229 588.00
H4ring 0.767626 588.00
H6line 9.806913 587.00
H6ring 48.645270 587.00
LiH 25.252798 587.00
BeH2 78.037510 685.00
H2O 2.155971 685.00
all 26.163434 612.25

H2

Score for molecule: 0.283151

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.053850 0.038298 591
0.6 -1.116286 -1.114947 0.14829 591
0.7 -1.136189 -1.128319 3.0578 591
0.8 -1.134148 -1.132306 0.82773 591
0.9 -1.120560 -1.118082 0.1181 591
1.0 -1.101150 -1.096716 0.00059277 591
1.1 -1.079193 -1.075979 0.021372 591
1.2 -1.056741 -1.045780 0.080739 591
1.3 -1.035186 -1.031205 0.0046496 591
1.4 -1.015468 -1.013786 0.022763 591
1.5 -0.998149 -0.993545 0.0010652 591
1.6 -0.983473 -0.961546 0.11357 591
1.7 -0.971427 -0.969844 0.017321 591
1.8 -0.961817 -0.953355 0.022831 591
1.9 -0.954339 -0.952788 0.015874 591
2.0 -0.948641 -0.936759 0.039364 591

H4 (line)

Score for molecule: 44.358229

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.595022 0.24776 588
0.6 -1.960194 -1.879765 0.49172 588
0.7 -2.106997 -1.607781 4.2234 588
0.8 -2.167561 -1.749363 17.724 588
0.9 -2.180317 -2.118904 673.88 588
1.0 -2.166387 -1.851479 8.9351 588
1.1 -2.137971 -1.875983 1.7216 588
1.2 -2.102608 -1.852290 0.79024 588
1.3 -2.065229 -1.808217 0.59206 588
1.4 -2.029070 -1.817022 0.15378 588
1.5 -1.996150 -1.771841 0.19283 588
1.6 -1.967560 -1.765275 0.063511 588
1.7 -1.943692 -1.752752 0.0092019 588
1.8 -1.924431 -1.804753 0.26978 588
1.9 -1.909332 -1.823060 0.37794 588
2.0 -1.897781 -1.692602 0.05807 588

H4 (ring)

Score for molecule: 0.767626

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.593112 0.024973 588
0.6 -1.191866 -1.117308 0.040424 588
0.7 -1.528728 -1.335613 0.45237 588
0.8 -1.728281 -1.693282 0.10694 588
0.9 -1.846741 -1.793039 2.0169 588
1.0 -1.915107 -1.842946 0.36917 588
1.1 -1.951594 -1.874030 0.2901 588
1.2 -1.967550 -1.872351 0.40035 588
1.3 -1.970378 -1.861761 0.50206 588
1.4 -1.965081 -1.816955 0.86716 588
1.5 -1.955125 -1.813288 0.88937 588
1.6 -1.942939 -1.783514 1.1939 588
1.7 -1.930208 -1.767610 1.4217 588
1.8 -1.918054 -1.836912 0.48445 588
1.9 -1.907157 -1.706155 2.658 588
2.0 -1.897849 -1.822647 0.56419 588

H6 (line)

Score for molecule: 9.806913

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -1.788250 0.0041766 587
0.6 -2.796419 -2.652430 0.661 587
0.7 -3.077995 -2.688767 0.30898 587
0.8 -3.204412 -2.975105 5.1008 587
0.9 -3.244542 -2.639489 117.52 587
1.0 -3.236066 -2.574156 22.368 587
1.1 -3.200684 -2.524663 5.1909 587
1.2 -3.151729 -2.904303 2.056 587
1.3 -3.097826 -2.639193 0.11825 587
1.4 -3.044600 -2.513791 0.44547 587
1.5 -2.995565 -2.690499 0.5434 587
1.6 -2.952668 -2.591599 0.27296 587
1.7 -2.916689 -2.536105 0.18386 587
1.8 -2.887569 -2.675255 0.63846 587
1.9 -2.864703 -2.687359 0.6919 587
2.0 -2.847192 -2.726164 0.80275 587

H6 (ring)

Score for molecule: 48.645270

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.502546 0.027926 587
0.6 -2.529473 -2.289147 0.045291 587
0.7 -2.935542 -2.495518 0.55464 587
0.8 -3.134937 -2.902236 0.38616 587
0.9 -3.219318 -2.890898 3.0385 587
1.0 -3.237477 -2.757159 751.43 587
1.1 -3.217049 -2.617051 15.823 587
1.2 -3.174998 -2.716283 2.9688 587
1.3 -3.122534 -2.660994 1.6415 587
1.4 -3.067346 -2.652744 0.83446 587
1.5 -3.014648 -2.718200 0.10777 587
1.6 -2.967691 -2.545863 0.55329 587
1.7 -2.928060 -2.610002 0.14741 587
1.8 -2.896015 -2.513831 0.32124 587
1.9 -2.870937 -2.559137 0.1074 587
2.0 -2.851786 -2.709765 0.33781 587

LiH

Score for molecule: 25.252798

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -6.919974 0.0064428 587
0.6 -7.319319 -7.215748 0.056871 587
0.7 -7.505052 -7.344838 0.065128 587
0.8 -7.634167 -7.380999 0.47287 587
0.9 -7.723424 -7.500643 0.54705 587
1.0 -7.784460 -7.568087 0.82154 587
1.1 -7.825537 -7.573896 2.0275 587
1.2 -7.852431 -7.758182 1.3638 587
1.3 -7.869140 -7.631857 7.4634 587
1.4 -7.878454 -7.681555 14.224 587
1.5 -7.882362 -7.680863 164.73 587
1.6 -7.882324 -7.660150 197.69 587
1.7 -7.879434 -7.732591 3.3731 587
1.8 -7.874524 -7.751418 1.5184 587
1.9 -7.868241 -7.654870 5.3546 587
2.0 -7.861088 -7.631625 4.3299 587

BeH2

Score for molecule: 78.037510

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.424105 0.061949 685
0.6 -14.405649 -14.130988 0.091816 685
0.7 -14.871330 -14.426257 0.084522 685
0.8 -15.172805 -14.937423 0.35154 685
0.9 -15.364151 -14.993044 0.055295 685
1.0 -15.481741 -15.037023 0.53595 685
1.1 -15.549638 -14.980866 4.0538 685
1.2 -15.583812 -15.158317 3.6389 685
1.3 -15.595047 -15.450809 1200.2 685
1.4 -15.590743 -15.071002 30.167 685
1.5 -15.576051 -15.146751 2.3659 685
1.6 -15.554624 -15.329062 3.8974 685
1.7 -15.529121 -15.129553 0.23717 685
1.8 -15.501545 -15.360498 2.5916 685
1.9 -15.473451 -15.068834 0.17022 685
2.0 -15.446094 -15.050813 0.076402 685

H2O

Score for molecule: 2.155971

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -72.944806 0.25885 685
0.6 -74.146204 -73.809884 0.39329 685
0.7 -74.643693 -74.497925 1.4174 685
0.8 -74.883002 -74.322011 0.86567 685
0.9 -74.987693 -74.416130 3.282 685
1.0 -75.019855 -74.345714 6.3513 685
1.1 -75.012625 -74.288422 5.3541 685
1.2 -74.985126 -74.403777 2.7718 685
1.3 -74.948779 -74.510320 3.3568 685
1.4 -74.910271 -74.280429 0.45641 685
1.5 -74.873436 -74.467861 1.864 685
1.6 -74.840495 -74.578627 2.3204 685
1.7 -74.812706 -74.450176 1.5269 685
1.8 -74.790571 -74.526326 1.8069 685
1.9 -74.773909 -74.421813 1.3292 685
2.0 -74.761988 -74.376923 1.1406 685