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=5
Optimizer
BFGS
Mapping
bravyi-kitaev
Score
7.94191

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.000264 2921.88
H4line 2.102898 10945.38
H4ring 0.237593 9120.12
H6line 0.576154 11698.25
H6ring 1.652547 15841.00
LiH 51.586438 9280.12
BeH2 6.063431 10008.75
H2O 1.315949 9976.88
all 7.941909 9974.05

H2

Score for molecule: 0.000264

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.055156 4.0801e-05 3300
0.6 -1.116286 -1.116277 0.00039732 3400
0.7 -1.136189 -1.136186 0.00291 2000
0.8 -1.134148 -1.134146 0.00043216 2800
0.9 -1.120560 -1.120558 7.7772e-05 3250
1.0 -1.101150 -1.101150 3.9412e-06 2450
1.1 -1.079193 -1.079188 6.7977e-05 3000
1.2 -1.056741 -1.056737 3.8624e-05 1400
1.3 -1.035186 -1.035185 1.5153e-06 2400
1.4 -1.015468 -1.015453 0.00011691 2800
1.5 -0.998149 -0.998147 1.3573e-05 2450
1.6 -0.983473 -0.983470 1.2457e-05 2400
1.7 -0.971427 -0.971413 8.1002e-05 1950
1.8 -0.961817 -0.961816 1.9404e-06 3000
1.9 -0.954339 -0.954338 6.038e-07 5150
2.0 -0.948641 -0.948635 2.8194e-05 5000

H4 (line)

Score for molecule: 2.102898

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.640030 0.079101 8428
0.6 -1.960194 -1.943168 0.17148 7644
0.7 -2.106997 -1.637817 5.6371 4704
0.8 -2.167561 -2.139851 2.0931 10878
0.9 -2.180317 -2.124254 6.662 5488
1.0 -2.166387 -1.877999 16.545 5880
1.1 -2.137971 -2.083683 0.012138 10682
1.2 -2.102608 -2.035460 0.15847 4018
1.3 -2.065229 -1.982689 0.2406 4900
1.4 -2.029070 -1.871727 0.67712 15190
1.5 -1.996150 -1.909949 0.17031 49392
1.6 -1.967560 -1.769492 0.67278 6076
1.7 -1.943692 -1.838396 0.21322 30184
1.8 -1.924431 -1.815330 0.21203 4214
1.9 -1.909332 -1.829661 0.091703 3528
2.0 -1.897781 -1.840073 0.010272 3920

H4 (ring)

Score for molecule: 0.237593

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.628464 0.0468 4900
0.6 -1.191866 -1.203120 0.077429 13720
0.7 -1.528728 -1.518292 0.091119 4998
0.8 -1.728281 -1.703454 0.12239 3920
0.9 -1.846741 -1.807519 0.1588 4998
1.0 -1.915107 -1.861228 0.2168 5880
1.1 -1.951594 -1.882618 0.28726 3626
1.2 -1.967550 -1.882850 0.38169 5782
1.3 -1.970378 -1.927179 0.029184 19208
1.4 -1.965081 -1.893122 0.27953 11368
1.5 -1.955125 -1.831591 0.79457 5586
1.6 -1.942939 -1.880231 0.24674 18326
1.7 -1.930208 -1.844105 0.57587 7252
1.8 -1.918054 -1.849338 0.42417 5684
1.9 -1.907157 -1.870009 0.043861 24794
2.0 -1.897849 -1.856957 0.025261 5880

H6 (line)

Score for molecule: 0.576154

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -1.928559 0.22195 18834
0.6 -2.796419 -2.761639 0.078296 16352
0.7 -3.077995 -3.034339 0.15671 9782
0.8 -3.204412 -3.150371 0.38373 18688
0.9 -3.244542 -3.178085 2.5221 14892
1.0 -3.236066 -3.154639 1.1601 10804
1.1 -3.200684 -3.101073 0.65489 13870
1.2 -3.151729 -3.029875 0.55068 9198
1.3 -3.097826 -2.949411 0.5296 14892
1.4 -3.044600 -2.865289 0.54305 9198
1.5 -2.995565 -2.780601 0.5791 11388
1.6 -2.952668 -2.635434 0.84311 6278
1.7 -2.916689 -2.680922 0.50355 7300
1.8 -2.887569 -2.714054 0.28892 8176
1.9 -2.864703 -2.738132 0.14845 9052
2.0 -2.847192 -2.755606 0.054197 8468

H6 (ring)

Score for molecule: 1.652547

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.699718 0.026372 14892
0.6 -2.529473 -1.943015 0.72508 14308
0.7 -2.935542 -2.890454 0.092011 17666
0.8 -3.134937 -3.084211 0.21561 8760
0.9 -3.219318 -3.158880 0.67567 12118
1.0 -3.237477 -3.169707 18.522 8468
1.1 -3.217049 -3.127707 0.79439 37814
1.2 -3.174998 -3.073186 0.46079 19272
1.3 -3.122534 -3.007853 0.36267 11680
1.4 -3.067346 -2.745208 1.4626 28908
1.5 -3.014648 -2.698670 1.0895 20732
1.6 -2.967691 -2.694018 0.74345 19856
1.7 -2.928060 -2.660199 0.62954 8760
1.8 -2.896015 -2.698592 0.3644 10804
1.9 -2.870937 -2.726740 0.19438 9636
2.0 -2.851786 -2.747290 0.081875 9782

LiH

Score for molecule: 51.586438

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -6.994432 0.043412 7008
0.6 -7.319319 -7.233153 0.11805 12556
0.7 -7.505052 -7.389863 0.25294 10658
0.8 -7.634167 -7.615745 0.0049435 9198
0.9 -7.723424 -7.705729 0.012281 6716
1.0 -7.784460 -7.691068 0.75014 10366
1.1 -7.825537 -7.656077 2.6179 12702
1.2 -7.852431 -7.680901 5.0073 9490
1.3 -7.869140 -7.851927 0.17898 7154
1.4 -7.878454 -7.709760 34.592 8176
1.5 -7.882362 -7.683497 448.09 11680
1.6 -7.882324 -7.721995 321.29 8030
1.7 -7.879434 -7.857209 0.77297 7592
1.8 -7.874524 -7.850107 0.57849 7446
1.9 -7.868241 -7.767455 5.5872 10804
2.0 -7.861088 -7.722342 5.4947 8906

BeH2

Score for molecule: 6.063431

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.657110 0.00073542 10030
0.6 -14.405649 -14.239173 0.11115 12070
0.7 -14.871330 -14.579066 0.35641 13430
0.8 -15.172805 -15.150718 0.028795 11560
0.9 -15.364151 -15.153452 0.76353 7140
1.0 -15.481741 -15.455656 0.07195 7990
1.1 -15.549638 -15.522092 0.14702 9520
1.2 -15.583812 -15.345986 17.803 7310
1.3 -15.595047 -15.561266 2.3577 7310
1.4 -15.590743 -15.339248 48.24 9520
1.5 -15.576051 -15.271452 14.084 7480
1.6 -15.554624 -15.253302 6.5743 12580
1.7 -15.529121 -15.470639 0.36644 8840
1.8 -15.501545 -15.203262 2.8178 8330
1.9 -15.473451 -15.204849 1.9241 7480
2.0 -15.446094 -15.207806 1.368 19550

H2O

Score for molecule: 1.315949

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.124196 0.023522 8160
0.6 -74.146204 -74.127906 0.0451 10030
0.7 -74.643693 -74.619082 0.087854 8840
0.8 -74.883002 -74.850043 0.17983 7480
0.9 -74.987693 -74.945147 0.45871 8330
1.0 -75.019855 -74.964308 2.2654 9350
1.1 -75.012625 -74.942235 1.5422 12750
1.2 -74.985126 -74.620725 8.5903 13260
1.3 -74.948779 -74.643026 3.4424 13770
1.4 -74.910271 -74.643588 1.89 10370
1.5 -74.873436 -74.630494 1.2565 16150
1.6 -74.840495 -74.658800 0.68736 8670
1.7 -74.812706 -74.682873 0.34638 8500
1.8 -74.790571 -74.699439 0.14501 7650
1.9 -74.773909 -74.711142 0.020343 9010
2.0 -74.761988 -74.723485 0.074333 7310