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

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Overview

Author
QunaSys
Date
20190724
Case
1 (Expectation value)
Method
Ansatz
HardwareEfficient, depth=3
Optimizer
BFGS
Mapping
jordan-wigner
Score
0.66553

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.036683 1944.38
H4line 0.897685 3980.62
H4ring 0.538901 2516.25
H6line 1.380646 6088.25
H6ring 0.721744 5255.25
LiH 0.409045 4893.88
BeH2 0.453011 5586.00
H2O 0.886507 5650.12
all 0.665528 4489.34

H2

Score for molecule: 0.036683

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.055158 0.00038242 2686
0.6 -1.116286 -1.116235 0.00082182 2380
0.7 -1.136189 -1.136181 0.022292 2720
0.8 -1.134148 -1.134144 0.0093413 1734
0.9 -1.120560 -1.120559 0.0019222 1734
1.0 -1.101150 -1.101147 0.0008381 1802
1.1 -1.079193 -1.079192 0.00056121 1972
1.2 -1.056741 -1.056740 0.00040988 1496
1.3 -1.035186 -1.035185 0.00031685 2584
1.4 -1.015468 -1.015468 0.00027257 1904
1.5 -0.998149 -0.998139 0.00016608 1972
1.6 -0.983473 -0.983459 0.00012855 1666
1.7 -0.971427 -0.910336 0.36808 1190
1.8 -0.961817 -0.961805 0.00012381 1836
1.9 -0.954339 -0.921169 0.1811 1088
2.0 -0.948641 -0.948639 0.00016478 2346

H4 (line)

Score for molecule: 0.897685

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.639969 0.039798 5742
0.6 -1.960194 -1.943110 0.077404 6996
0.7 -2.106997 -2.085030 0.16556 3762
0.8 -2.167561 -2.121361 0.93181 2178
0.9 -2.180317 -2.145196 5.2024 3762
1.0 -2.166387 -2.098545 2.3874 2970
1.1 -2.137971 -2.056024 1.124 4026
1.2 -2.102608 -2.034837 0.43178 4818
1.3 -2.065229 -1.946730 0.73182 2904
1.4 -2.029070 -1.806900 1.2417 2640
1.5 -1.996150 -1.873515 0.48004 6270
1.6 -1.967560 -1.821767 0.52434 7194
1.7 -1.943692 -1.795660 0.48095 3036
1.8 -1.924431 -1.815335 0.29272 2706
1.9 -1.909332 -1.829669 0.16789 2310
2.0 -1.897781 -1.840079 0.083347 2376

H4 (ring)

Score for molecule: 0.538901

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.628463 0.046798 2970
0.6 -1.191866 -1.195792 0.066285 2574
0.7 -1.528728 -1.518233 0.090927 3432
0.8 -1.728281 -1.703457 0.12239 1914
0.9 -1.846741 -1.807534 0.16306 2640
1.0 -1.915107 -1.861250 0.21651 2376
1.1 -1.951594 -1.882626 0.2872 2706
1.2 -1.967550 -1.882862 0.38161 3168
1.3 -1.970378 -1.869246 0.50881 1584
1.4 -1.965081 -1.846662 0.68181 2574
1.5 -1.955125 -1.818484 0.91878 2112
1.6 -1.942939 -1.787075 1.2446 2640
1.7 -1.930208 -1.777619 1.4005 2508
1.8 -1.918054 -1.801573 1.1218 1980
1.9 -1.907157 -1.819304 0.83688 2508
2.0 -1.897849 -1.832384 0.53442 2574

H6 (line)

Score for molecule: 1.380646

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.186847 0.04851 4998
0.6 -2.796419 -2.761499 0.11759 9898
0.7 -3.077995 -3.020144 0.17821 3038
0.8 -3.204412 -3.150127 0.80661 8134
0.9 -3.244542 -3.177726 15.029 8428
1.0 -3.236066 -3.154202 0.59932 9898
1.1 -3.200684 -3.079964 0.72793 3038
1.2 -3.151729 -3.006725 0.60743 3724
1.3 -3.097826 -2.948732 0.41397 10192
1.4 -3.044600 -2.837306 0.59361 6762
1.5 -2.995565 -2.779765 0.51132 7938
1.6 -2.952668 -2.622892 0.82517 5586
1.7 -2.916689 -2.565838 0.79901 4704
1.8 -2.887569 -2.541122 0.72179 4606
1.9 -2.864703 -2.738155 0.10169 2842
2.0 -2.847192 -2.755612 0.0095299 3626

H6 (ring)

Score for molecule: 0.721744

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.695283 0.02744 2940
0.6 -2.529473 -2.485109 0.048812 3626
0.7 -2.935542 -2.883950 0.090481 3038
0.8 -3.134937 -3.084239 0.27465 10192
0.9 -3.219318 -3.158868 1.0027 6468
1.0 -3.237477 -3.157048 5.3962 4312
1.1 -3.217049 -3.122502 0.75401 4214
1.2 -3.174998 -3.062700 0.53162 2940
1.3 -3.122534 -2.987944 0.48303 5292
1.4 -3.067346 -2.921681 0.39159 4018
1.5 -3.014648 -2.818759 0.52421 3920
1.6 -2.967691 -2.742592 0.54122 12838
1.7 -2.928060 -2.573136 0.89117 6174
1.8 -2.896015 -2.698614 0.34666 4410
1.9 -2.870937 -2.726764 0.17785 3626
2.0 -2.851786 -2.747288 0.066227 6076

LiH

Score for molecule: 0.409045

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.028373 0.0026253 4410
0.6 -7.319319 -7.299507 0.0002592 5292
0.7 -7.505052 -7.485913 0.0013965 6370
0.8 -7.634167 -7.615748 0.0050146 5390
0.9 -7.723424 -7.705750 0.012503 5096
1.0 -7.784460 -7.767357 0.026078 6860
1.1 -7.825537 -7.808732 0.050004 7546
1.2 -7.852431 -7.835600 0.093482 3822
1.3 -7.869140 -7.851943 0.18127 5292
1.4 -7.878454 -7.860525 0.40333 4802
1.5 -7.882362 -7.863338 1.6043 4802
1.6 -7.882324 -7.861876 1.785 3038
1.7 -7.879434 -7.857130 0.7923 3332
1.8 -7.874524 -7.850003 0.5893 3332
1.9 -7.868241 -7.841131 0.51259 3822
2.0 -7.861088 -7.830905 0.48522 5096

BeH2

Score for molecule: 0.453011

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.646089 0.0049325 6042
0.6 -14.405649 -14.377916 0.0056661 10032
0.7 -14.871330 -14.841429 0.0063171 5130
0.8 -15.172805 -15.150163 0.028006 7752
0.9 -15.364151 -15.338456 0.037988 5016
1.0 -15.481741 -15.455658 0.073921 4902
1.1 -15.549638 -15.521977 0.14937 5130
1.2 -15.583812 -15.553626 0.37496 4218
1.3 -15.595047 -15.561242 3.3467 4674
1.4 -15.590743 -15.552381 0.86346 5244
1.5 -15.576051 -15.532171 0.49005 5358
1.6 -15.554624 -15.504046 0.39643 3990
1.7 -15.529121 -15.470552 0.36439 4104
1.8 -15.501545 -15.433608 0.35713 4218
1.9 -15.473451 -15.394497 0.36521 6612
2.0 -15.446094 -15.354405 0.3836 6954

H2O

Score for molecule: 0.886507

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.124157 0.023977 4788
0.6 -74.146204 -74.127656 0.045839 3762
0.7 -74.643693 -74.618670 0.089138 3762
0.8 -74.883002 -74.850064 0.18649 4674
0.9 -74.987693 -74.944955 0.47997 4788
1.0 -75.019855 -74.964499 3.3865 5472
1.1 -75.012625 -74.941651 1.5042 4332
1.2 -74.985126 -74.896028 0.85324 5130
1.3 -74.948779 -74.665522 3.1177 7410
1.4 -74.910271 -74.641710 1.8988 4674
1.5 -74.873436 -74.630813 1.2483 8436
1.6 -74.840495 -74.635417 0.81206 5358
1.7 -74.812706 -74.682659 0.34311 6270
1.8 -74.790571 -74.699535 0.1407 6270
1.9 -74.773909 -74.711199 0.016485 7182
2.0 -74.761988 -74.713056 0.037504 8094