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
UCCSD
Optimizer
BFGS
Mapping
bravyi-kitaev
Score
0.41544

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.000000 19.75
H4line 0.638609 156.00
H4ring 0.750607 237.00
H6line 0.622872 756.00
H6ring 0.432736 616.00
LiH 0.145256 575.00
BeH2 0.306564 1518.00
H2O 0.426841 1080.38
all 0.415436 619.77

H2

Score for molecule: 0.000000

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.055160 1.2164e-13 16
0.6 -1.116286 -1.116286 6.6909e-11 12
0.7 -1.136189 -1.136189 8.9486e-12 16
0.8 -1.134148 -1.134148 2.777e-11 16
0.9 -1.120560 -1.120560 4.5083e-13 20
1.0 -1.101150 -1.101150 3.3163e-13 20
1.1 -1.079193 -1.079193 1.2609e-13 20
1.2 -1.056741 -1.056741 1.1576e-13 20
1.3 -1.035186 -1.035186 1.9569e-14 20
1.4 -1.015468 -1.015468 8.2922e-13 20
1.5 -0.998149 -0.998149 3.0413e-12 20
1.6 -0.983473 -0.983473 7.2892e-14 20
1.7 -0.971427 -0.971427 5.3544e-15 24
1.8 -0.961817 -0.961817 6.1999e-14 24
1.9 -0.954339 -0.954339 9.9513e-14 24
2.0 -0.948641 -0.948641 2.1832e-13 24

H4 (line)

Score for molecule: 0.638609

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.645573 0.031294 176
0.6 -1.960194 -1.949818 0.062062 160
0.7 -2.106997 -2.092919 0.13564 144
0.8 -2.167561 -2.148740 0.40385 128
0.9 -2.180317 -2.155484 4.1511 128
1.0 -2.166387 -2.133987 0.59161 128
1.1 -2.137971 -2.096125 0.41842 128
1.2 -2.102608 -2.049137 0.37771 144
1.3 -2.065229 -1.997734 0.37689 144
1.4 -2.029070 -1.945077 0.39585 144
1.5 -1.996150 -1.893300 0.42745 160
1.6 -1.967560 -1.843825 0.46813 160
1.7 -1.943692 -1.797588 0.51541 160
1.8 -1.924431 -1.755178 0.56704 192
1.9 -1.909332 -1.716940 0.6208 192
2.0 -1.897781 -1.683034 0.6745 208

H4 (ring)

Score for molecule: 0.750607

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.579188 0.026738 240
0.6 -1.191866 -1.153454 0.039029 208
0.7 -1.528728 -1.482251 0.054869 208
0.8 -1.728281 -1.673366 0.075571 208
0.9 -1.846741 -1.782952 0.10326 208
1.0 -1.915107 -1.841795 0.14086 208
1.1 -1.951594 -1.867903 0.19222 208
1.2 -1.967550 -1.872488 0.26261 208
1.3 -1.970378 -1.862880 0.35942 208
1.4 -1.965081 -1.844058 0.49299 208
1.5 -1.955125 -1.819510 0.67777 224
1.6 -1.942939 -1.791736 0.93321 240
1.7 -1.930208 -1.762574 1.2843 272
1.8 -1.918054 -1.733391 1.761 272
1.9 -1.907157 -1.705207 2.3946 304
2.0 -1.897849 -1.678772 3.2112 368

H6 (line)

Score for molecule: 0.622872

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.206434 0.035528 952
0.6 -2.796419 -2.771790 0.067432 1064
0.7 -3.077995 -3.046023 0.13676 1120
0.8 -3.204412 -3.163525 0.33844 896
0.9 -3.244542 -3.192761 2.2647 896
1.0 -3.236066 -3.170859 1.0401 672
1.1 -3.200684 -3.118927 0.59259 672
1.2 -3.151729 -3.049740 0.49941 560
1.3 -3.097826 -2.971524 0.48181 560
1.4 -3.044600 -2.889741 0.49628 560
1.5 -2.995565 -2.808056 0.52949 560
1.6 -2.952668 -2.728926 0.57559 616
1.7 -2.916689 -2.653987 0.63102 616
1.8 -2.887569 -2.584313 0.69291 728
1.9 -2.864703 -2.520576 0.75855 784
2.0 -2.847192 -2.463156 0.82533 840

H6 (ring)

Score for molecule: 0.432736

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.714812 0.016101 840
0.6 -2.529473 -2.507963 0.029417 840
0.7 -2.935542 -2.910174 0.056179 840
0.8 -3.134937 -3.105501 0.12555 672
0.9 -3.219318 -3.183226 0.33916 672
1.0 -3.237477 -3.195535 1.4596 616
1.1 -3.217049 -3.165737 0.43308 504
1.2 -3.174998 -3.107150 0.40638 448
1.3 -3.122534 -3.042559 0.32659 448
1.4 -3.067346 -2.960701 0.37733 504
1.5 -3.014648 -2.884232 0.39475 504
1.6 -2.967691 -2.802250 0.45581 504
1.7 -2.928060 -2.721590 0.52996 560
1.8 -2.896015 -2.651390 0.59191 560
1.9 -2.870937 -2.598751 0.62659 672
2.0 -2.851786 -2.517893 0.75537 672

LiH

Score for molecule: 0.145256

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.047016 0.0011408 644
0.6 -7.319319 -7.316482 0.0023452 598
0.7 -7.505052 -7.502141 0.0033041 736
0.8 -7.634167 -7.631186 0.0047359 598
0.9 -7.723424 -7.720441 0.0073791 598
1.0 -7.784460 -7.781487 0.012054 598
1.1 -7.825537 -7.822455 0.018815 368
1.2 -7.852431 -7.849324 0.034681 598
1.3 -7.869140 -7.865850 0.063774 598
1.4 -7.878454 -7.874863 0.13188 460
1.5 -7.882362 -7.878428 0.56083 598
1.6 -7.882324 -7.877889 0.63252 552
1.7 -7.879434 -7.874374 0.27059 598
1.8 -7.874524 -7.868658 0.20731 552
1.9 -7.868241 -7.861355 0.18783 552
2.0 -7.861088 -7.852922 0.1849 552

BeH2

Score for molecule: 0.306564

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.679731 0.0031282 1932
0.6 -14.405649 -14.395950 0.005456 1564
0.7 -14.871330 -14.862229 0.0097924 1656
0.8 -15.172805 -15.163984 0.017442 1748
0.9 -15.364151 -15.355060 0.030715 1564
1.0 -15.481741 -15.471805 0.055094 1472
1.1 -15.549638 -15.538303 0.10644 1564
1.2 -15.583812 -15.570525 0.2538 1380
1.3 -15.595047 -15.579317 2.3021 1564
1.4 -15.590743 -15.571919 0.5852 1196
1.5 -15.576051 -15.553643 0.324 1472
1.6 -15.554624 -15.527863 0.26022 1472
1.7 -15.529121 -15.497203 0.23787 1288
1.8 -15.501545 -15.463617 0.232 1380
1.9 -15.473451 -15.428572 0.23556 1656
2.0 -15.446094 -15.393181 0.24621 1380

H2O

Score for molecule: 0.426841

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.133508 0.01351 469
0.6 -74.146204 -74.139452 0.026098 1005
0.7 -74.643693 -74.633354 0.051014 1005
0.8 -74.883002 -74.868143 0.1068 871
0.9 -74.987693 -74.967021 0.2688 871
1.0 -75.019855 -74.992205 1.9879 1206
1.1 -75.012625 -74.976702 0.77383 1139
1.2 -74.985126 -74.939783 0.44163 1005
1.3 -74.948779 -74.892794 0.36653 938
1.4 -74.910271 -74.842621 0.34438 1005
1.5 -74.873436 -74.793004 0.34503 1005
1.6 -74.840495 -74.747190 0.35339 1340
1.7 -74.812706 -74.705506 0.37297 1340
1.8 -74.790571 -74.669368 0.39793 1407
1.9 -74.773909 -74.638670 0.42792 1407
2.0 -74.761988 -74.589615 0.55168 1273