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
jordan-wigner
Score
5.87857

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.224178 591.00
H4line 1.461336 588.00
H4ring 0.806628 588.00
H6line 1.449254 587.00
H6ring 0.729021 587.00
LiH 13.355287 587.00
BeH2 3.337723 685.00
H2O 25.665165 685.00
all 5.878574 612.25

H2

Score for molecule: 0.224178

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.052810 0.011083 591
0.6 -1.116286 -1.114367 0.063799 591
0.7 -1.136189 -1.134645 1.536 591
0.8 -1.134148 -1.132140 0.39646 591
0.9 -1.120560 -1.109480 0.467 591
1.0 -1.101150 -1.094054 0.1061 591
1.1 -1.079193 -1.074443 0.025631 591
1.2 -1.056741 -1.053814 0.0041349 591
1.3 -1.035186 -1.033500 0.015412 591
1.4 -1.015468 -1.014157 0.015991 591
1.5 -0.998149 -0.997712 0.020281 591
1.6 -0.983473 -0.901665 0.5106 591
1.7 -0.971427 -0.958340 0.059239 591
1.8 -0.961817 -0.916287 0.24087 591
1.9 -0.954339 -0.932270 0.1028 591
2.0 -0.948641 -0.947548 0.011483 591

H4 (line)

Score for molecule: 1.461336

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.609972 0.040021 588
0.6 -1.960194 -1.913859 0.081326 588
0.7 -2.106997 -2.053352 0.1443 588
0.8 -2.167561 -2.120370 1.318 588
0.9 -2.180317 -2.113182 15.257 588
1.0 -2.166387 -2.094560 0.53659 588
1.1 -2.137971 -2.045795 0.65648 588
1.2 -2.102608 -1.945665 1.1899 588
1.3 -2.065229 -1.925591 0.65396 588
1.4 -2.029070 -1.862532 0.67545 588
1.5 -1.996150 -1.764714 0.90686 588
1.6 -1.967560 -1.731642 0.80615 588
1.7 -1.943692 -1.697570 0.76799 588
1.8 -1.924431 -1.807178 0.20697 588
1.9 -1.909332 -1.812146 0.12145 588
2.0 -1.897781 -1.828163 0.01898 588

H4 (ring)

Score for molecule: 0.806628

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.625829 0.046507 588
0.6 -1.191866 -1.190431 0.06159 588
0.7 -1.528728 -1.507228 0.063715 588
0.8 -1.728281 -1.697544 0.092388 588
0.9 -1.846741 -1.801358 1.21 588
1.0 -1.915107 -1.855928 0.26303 588
1.1 -1.951594 -1.870548 0.38331 588
1.2 -1.967550 -1.877020 0.41186 588
1.3 -1.970378 -1.867253 0.50648 588
1.4 -1.965081 -1.839985 0.71993 588
1.5 -1.955125 -1.804398 1.0307 588
1.6 -1.942939 -1.764096 1.4664 588
1.7 -1.930208 -1.746610 1.7569 588
1.8 -1.918054 -1.800262 1.1077 588
1.9 -1.907157 -1.682809 3.1681 588
2.0 -1.897849 -1.826108 0.61735 588

H6 (line)

Score for molecule: 1.449254

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.095148 0.01944 587
0.6 -2.796419 -2.693022 0.10324 587
0.7 -3.077995 -2.931948 0.02237 587
0.8 -3.204412 -3.095655 0.98849 587
0.9 -3.244542 -3.079878 10.653 587
1.0 -3.236066 -3.037107 4.9798 587
1.1 -3.200684 -3.001705 1.0867 587
1.2 -3.151729 -2.897501 1.1084 587
1.3 -3.097826 -2.806898 0.95282 587
1.4 -3.044600 -2.776307 0.58851 587
1.5 -2.995565 -2.568835 1.1061 587
1.6 -2.952668 -2.548595 0.86702 587
1.7 -2.916689 -2.661499 0.32008 587
1.8 -2.887569 -2.614025 0.34529 587
1.9 -2.864703 -2.717674 0.0072791 587
2.0 -2.847192 -2.713018 0.039196 587

H6 (ring)

Score for molecule: 0.729021

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.560670 0.032938 587
0.6 -2.529473 -2.413969 0.010149 587
0.7 -2.935542 -2.830645 0.058883 587
0.8 -3.134937 -3.052289 0.38947 587
0.9 -3.219318 -3.100599 0.21545 587
1.0 -3.237477 -3.114829 0.15971 587
1.1 -3.217049 -3.004556 4.3373 587
1.2 -3.174998 -2.989949 0.99365 587
1.3 -3.122534 -2.936738 0.54769 587
1.4 -3.067346 -2.668882 1.6183 587
1.5 -3.014648 -2.636555 1.1448 587
1.6 -2.967691 -2.560563 1.0532 587
1.7 -2.928060 -2.629938 0.56647 587
1.8 -2.896015 -2.664510 0.31841 587
1.9 -2.870937 -2.677758 0.19216 587
2.0 -2.851786 -2.719168 0.025717 587

LiH

Score for molecule: 13.355287

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -6.940019 0.089349 587
0.6 -7.319319 -7.208914 0.13237 587
0.7 -7.505052 -7.462030 0.019069 587
0.8 -7.634167 -7.549658 0.19586 587
0.9 -7.723424 -7.653935 0.21131 587
1.0 -7.784460 -7.639719 1.108 587
1.1 -7.825537 -7.759915 0.52079 587
1.2 -7.852431 -7.800322 0.53706 587
1.3 -7.869140 -7.836636 0.24335 587
1.4 -7.878454 -7.784155 13.573 587
1.5 -7.882362 -7.801576 112.43 587
1.6 -7.882324 -7.819805 60.978 587
1.7 -7.879434 -7.823197 6.1336 587
1.8 -7.874524 -7.714921 15.026 587
1.9 -7.868241 -7.809705 1.5643 587
2.0 -7.861088 -7.805276 0.92239 587

BeH2

Score for molecule: 3.337723

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.507390 0.014331 685
0.6 -14.405649 -14.223309 0.022759 685
0.7 -14.871330 -14.697703 0.025364 685
0.8 -15.172805 -15.115818 0.23264 685
0.9 -15.364151 -15.135074 0.3194 685
1.0 -15.481741 -15.195970 1.1498 685
1.1 -15.549638 -15.471640 1.6941 685
1.2 -15.583812 -15.450237 1.8968 685
1.3 -15.595047 -15.447193 37.117 685
1.4 -15.590743 -15.450982 3.4427 685
1.5 -15.576051 -15.478073 2.9844 685
1.6 -15.554624 -15.452772 1.3148 685
1.7 -15.529121 -15.416454 0.64419 685
1.8 -15.501545 -15.354007 0.082461 685
1.9 -15.473451 -15.101493 1.7792 685
2.0 -15.446094 -15.188839 0.68379 685

H2O

Score for molecule: 25.665165

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.072208 0.11645 685
0.6 -74.146204 -73.840857 0.023575 685
0.7 -74.643693 -74.525664 0.44202 685
0.8 -74.883002 -74.664434 0.48004 685
0.9 -74.987693 -74.742798 1.2023 685
1.0 -75.019855 -74.370980 375.55 685
1.1 -75.012625 -74.579123 18.143 685
1.2 -74.985126 -74.449309 7.0337 685
1.3 -74.948779 -74.456048 2.8871 685
1.4 -74.910271 -74.440561 1.6732 685
1.5 -74.873436 -74.484645 0.70604 685
1.6 -74.840495 -74.393111 0.90199 685
1.7 -74.812706 -74.417772 0.52953 685
1.8 -74.790571 -74.555098 0.21392 685
1.9 -74.773909 -74.532599 0.17584 685
2.0 -74.761988 -74.331776 0.56207 685