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
bravyi-kitaev
Score
28.16497

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.000158 2307.75
H4line 95.984456 4306.50
H4ring 0.399621 3423.75
H6line 0.969714 5873.88
H6ring 93.615171 5365.50
LiH 25.569131 4826.50
BeH2 6.893727 6113.25
H2O 1.887785 5792.62
all 28.164970 4751.22

H2

Score for molecule: 0.000158

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.055136 0.00029295 1972
0.6 -1.116286 -1.116275 0.00049397 2516
0.7 -1.136189 -1.136188 0.00065116 1972
0.8 -1.134148 -1.134145 0.00078505 3332
0.9 -1.120560 -1.120559 8.6119e-05 1462
1.0 -1.101150 -1.101150 5.8681e-06 1700
1.1 -1.079193 -1.079190 4.1747e-05 1156
1.2 -1.056741 -1.056739 2.296e-05 1802
1.3 -1.035186 -1.035185 7.2042e-06 2890
1.4 -1.015468 -1.015468 1.485e-06 1904
1.5 -0.998149 -0.998147 1.3493e-05 2006
1.6 -0.983473 -0.983470 1.4839e-05 2516
1.7 -0.971427 -0.971426 1.4428e-06 3060
1.8 -0.961817 -0.961816 3.2785e-06 3468
1.9 -0.954339 -0.954337 1.0335e-05 2788
2.0 -0.948641 -0.948624 9.1405e-05 2380

H4 (line)

Score for molecule: 95.984456

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.186993 0.23822 2442
0.6 -1.960194 -1.929554 1.4064 2310
0.7 -2.106997 -2.085133 4.3346 3696
0.8 -2.167561 -1.773460 4.1412 4752
0.9 -2.180317 -2.124260 1505.1 7458
1.0 -2.166387 -1.877892 3.683 2772
1.1 -2.137971 -2.083740 6.73 3432
1.2 -2.102608 -2.003867 3.1035 3300
1.3 -2.065229 -1.850864 1.0941 3300
1.4 -2.029070 -1.829519 0.9307 5148
1.5 -1.996150 -1.792483 0.74218 3960
1.6 -1.967560 -1.768747 0.66533 2574
1.7 -1.943692 -1.795666 0.81273 3234
1.8 -1.924431 -1.783001 0.77736 14388
1.9 -1.909332 -1.829666 0.96184 2970
2.0 -1.897781 -1.840079 1.0002 3168

H4 (ring)

Score for molecule: 0.399621

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.521824 0.039241 1716
0.6 -1.191866 -0.958923 0.29386 1914
0.7 -1.528728 -1.518241 0.090947 1914
0.8 -1.728281 -1.703458 0.12239 3432
0.9 -1.846741 -1.807516 0.15611 2640
1.0 -1.915107 -1.861251 0.21651 3036
1.1 -1.951594 -1.864491 0.46499 2178
1.2 -1.967550 -1.882864 0.38161 6336
1.3 -1.970378 -1.869246 0.50882 3564
1.4 -1.965081 -1.846655 0.68189 2112
1.5 -1.955125 -1.818485 0.91879 3828
1.6 -1.942939 -1.787088 1.2445 2112
1.7 -1.930208 -1.844059 0.5765 6336
1.8 -1.918054 -1.849018 0.42889 4752
1.9 -1.907157 -1.853568 0.24178 5808
2.0 -1.897849 -1.856872 0.027115 3102

H6 (line)

Score for molecule: 0.969714

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.186772 0.031238 9702
0.6 -2.796419 -2.748992 0.050711 5390
0.7 -3.077995 -3.034305 0.15799 8918
0.8 -3.204412 -3.150334 0.38881 5488
0.9 -3.244542 -3.178112 2.7193 5978
1.0 -3.236066 -3.154633 1.1357 5292
1.1 -3.200684 -3.100891 0.65345 6762
1.2 -3.151729 -2.704977 3.9968 4704
1.3 -3.097826 -2.609344 2.8239 3626
1.4 -3.044600 -2.865118 0.54267 10976
1.5 -2.995565 -2.629825 1.1803 4606
1.6 -2.952668 -2.635441 0.84225 3920
1.7 -2.916689 -2.680937 0.50275 3234
1.8 -2.887569 -2.714059 0.28822 4998
1.9 -2.864703 -2.738142 0.14778 6468
2.0 -2.847192 -2.755606 0.053576 3920

H6 (ring)

Score for molecule: 93.615171

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.695254 0.027441 4802
0.6 -2.529473 -2.490219 0.05607 5488
0.7 -2.935542 -2.381112 1.5733 4998
0.8 -3.134937 -2.398042 6.3991 3920
0.9 -3.219318 -3.158867 1.0044 5586
1.0 -3.237477 -2.748611 1481.4 6860
1.1 -3.217049 -3.127706 0.50116 7546
1.2 -3.174998 -3.072372 0.37699 7350
1.3 -3.122534 -2.688737 3.0796 3528
1.4 -3.067346 -2.921688 0.39136 7938
1.5 -3.014648 -2.663795 1.2186 4410
1.6 -2.967691 -2.732175 0.57967 7546
1.7 -2.928060 -2.660183 0.60999 3136
1.8 -2.896015 -2.698603 0.3466 5292
1.9 -2.870937 -2.726747 0.17781 4312
2.0 -2.851786 -2.747300 0.066116 3136

LiH

Score for molecule: 25.569131

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -6.994423 0.12852 5390
0.6 -7.319319 -7.233091 0.13589 5096
0.7 -7.505052 -7.485929 0.38038 4900
0.8 -7.634167 -7.496289 0.10024 4900
0.9 -7.723424 -7.705697 0.91045 4312
1.0 -7.784460 -7.620505 0.011794 4018
1.1 -7.825537 -7.730089 1.1769 3724
1.2 -7.852431 -7.835573 4.8114 4410
1.3 -7.869140 -7.851922 10.687 3724
1.4 -7.878454 -7.709859 1.3458 7056
1.5 -7.882362 -7.863278 359.32 4312
1.6 -7.882324 -7.722033 5.719 3920
1.7 -7.879434 -7.724207 2.274 5586
1.8 -7.874524 -7.850027 16.787 5782
1.9 -7.868241 -7.766539 4.2072 4704
2.0 -7.861088 -7.722336 1.1093 5390

BeH2

Score for molecule: 6.893727

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.469436 0.097661 4218
0.6 -14.405649 -14.370046 0.00096774 6498
0.7 -14.871330 -14.579076 0.35612 4902
0.8 -15.172805 -15.150549 0.028867 8436
0.9 -15.364151 -15.035204 1.2743 3876
1.0 -15.481741 -15.261196 1.6395 5472
1.1 -15.549638 -15.522011 0.14963 4788
1.2 -15.583812 -15.346129 17.773 5358
1.3 -15.595047 -15.561267 3.3607 9120
1.4 -15.590743 -15.282066 60.893 8664
1.5 -15.576051 -15.271423 14.075 7638
1.6 -15.554624 -15.504026 0.39748 3420
1.7 -15.529121 -15.230049 4.0018 5700
1.8 -15.501545 -15.201438 2.8351 7980
1.9 -15.473451 -15.204830 1.9227 5358
2.0 -15.446094 -15.188871 1.4936 6384

H2O

Score for molecule: 1.887785

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.124044 0.023699 3990
0.6 -74.146204 -74.127384 0.045059 6042
0.7 -74.643693 -74.618696 0.088119 4788
0.8 -74.883002 -74.850191 0.18443 5814
0.9 -74.987693 -74.944836 0.46399 5472
1.0 -75.019855 -74.965218 3.7058 6384
1.1 -75.012625 -74.941533 1.5685 5130
1.2 -74.985126 -74.352434 16.092 4902
1.3 -74.948779 -74.621974 3.7279 5586
1.4 -74.910271 -74.650351 1.8244 10032
1.5 -74.873436 -74.630293 1.2546 5814
1.6 -74.840495 -74.659161 0.68267 5358
1.7 -74.812706 -74.682956 0.34365 5016
1.8 -74.790571 -74.699204 0.14392 6270
1.9 -74.773909 -74.711222 0.018051 6840
2.0 -74.761988 -74.713488 0.037589 5244