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=3
Optimizer
Powell
Mapping
bravyi-kitaev
Score
26.49914

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.903165 636.38
H4line 42.960613 614.56
H4ring 6.213716 618.75
H6line 9.489029 911.62
H6ring 108.517623 914.19
LiH 18.526043 913.31
BeH2 11.902927 1068.12
H2O 13.479981 1068.00
all 26.499137 843.12

H2

Score for molecule: 0.903165

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.016854 0.19949 642
0.6 -1.116286 -1.092245 0.10102 649
0.7 -1.136189 -1.103827 9.3534 649
0.8 -1.134148 -1.117414 1.6414 635
0.9 -1.120560 -1.075542 1.3795 626
1.0 -1.101150 -1.065111 0.39057 630
1.1 -1.079193 -1.051000 0.10798 631
1.2 -1.056741 -1.011438 0.29026 628
1.3 -1.035186 -0.975879 0.36613 627
1.4 -1.015468 -0.969678 0.19593 636
1.5 -0.998149 -0.949968 0.18873 637
1.6 -0.983473 -0.948440 0.085251 641
1.7 -0.971427 -0.932087 0.10503 651
1.8 -0.961817 -0.937473 0.013823 637
1.9 -0.954339 -0.930600 0.0099538 630
2.0 -0.948641 -0.930901 0.022144 633

H4 (line)

Score for molecule: 42.960613

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.142861 0.1938 618
0.6 -1.960194 -0.778284 3.5126 614
0.7 -2.106997 -1.767375 0.93082 615
0.8 -2.167561 -1.605558 11.893 606
0.9 -2.180317 -1.649730 648.44 618
1.0 -2.166387 -1.972520 15.17 611
1.1 -2.137971 -1.808311 1.8428 618
1.2 -2.102608 -1.796149 1.3041 619
1.3 -2.065229 -1.630031 0.23554 611
1.4 -2.029070 -1.596622 0.16114 609
1.5 -1.996150 -1.633596 0.24676 631
1.6 -1.967560 -1.731586 0.80805 618
1.7 -1.943692 -1.732610 0.83172 610
1.8 -1.924431 -1.629141 0.44032 608
1.9 -1.909332 -1.635159 0.49368 612
2.0 -1.897781 -1.733186 0.86109 615

H4 (ring)

Score for molecule: 6.213716

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.492260 0.033204 606
0.6 -1.191866 -1.070197 0.056796 614
0.7 -1.528728 -1.359750 0.031024 612
0.8 -1.728281 -1.576767 0.061915 622
0.9 -1.846741 -1.441521 86.638 625
1.0 -1.915107 -1.635554 1.8394 627
1.1 -1.951594 -1.723812 0.67402 615
1.2 -1.967550 -1.628647 1.5248 618
1.3 -1.970378 -1.789975 0.17698 620
1.4 -1.965081 -1.711138 0.82181 619
1.5 -1.955125 -1.730577 0.62083 630
1.6 -1.942939 -1.661735 1.3087 604
1.7 -1.930208 -1.728746 0.52635 612
1.8 -1.918054 -1.670714 1.2898 623
1.9 -1.907157 -1.691514 0.98339 632
2.0 -1.897849 -1.602130 2.8321 621

H6 (line)

Score for molecule: 9.489029

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -1.496128 0.34778 915
0.6 -2.796419 -0.822140 1.9805 916
0.7 -3.077995 -1.432643 3.3425 908
0.8 -3.204412 -1.985085 3.2589 920
0.9 -3.244542 -2.291599 93.956 912
1.0 -3.236066 -2.354463 20.505 914
1.1 -3.200684 -2.484448 8.1269 904
1.2 -3.151729 -2.412172 3.6562 919
1.3 -3.097826 -2.459735 3.0106 904
1.4 -3.044600 -2.560622 2.9802 905
1.5 -2.995565 -2.447972 2.1424 908
1.6 -2.952668 -2.403490 1.8237 929
1.7 -2.916689 -2.428632 1.81 916
1.8 -2.887569 -2.441524 1.7802 906
1.9 -2.864703 -2.442846 1.7368 906
2.0 -2.847192 -2.308511 1.3676 904

H6 (ring)

Score for molecule: 108.517623

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -0.781310 0.33089 919
0.6 -2.529473 -1.100065 1.3776 905
0.7 -2.935542 -2.090660 1.2945 920
0.8 -3.134937 -2.320876 3.5051 914
0.9 -3.219318 -2.687041 4.2633 912
1.0 -3.237477 -2.316131 1690.2 911
1.1 -3.217049 -2.226616 25.925 906
1.2 -3.174998 -2.444281 4.4145 907
1.3 -3.122534 -2.489294 1.5584 908
1.4 -3.067346 -2.330834 1.6597 923
1.5 -3.014648 -2.451341 0.49135 906
1.6 -2.967691 -2.470910 0.15958 916
1.7 -2.928060 -2.456428 0.057956 920
1.8 -2.896015 -2.548288 0.31005 927
1.9 -2.870937 -2.408253 0.024538 908
2.0 -2.851786 -2.672791 0.71169 925

LiH

Score for molecule: 18.526043

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -6.925508 0.27799 915
0.6 -7.319319 -7.060198 0.17222 904
0.7 -7.505052 -7.161606 0.033651 911
0.8 -7.634167 -7.236431 0.16726 911
0.9 -7.723424 -7.485987 0.74507 918
1.0 -7.784460 -7.454293 0.26438 916
1.1 -7.825537 -7.679267 3.6677 915
1.2 -7.852431 -7.411630 2.7907 914
1.3 -7.869140 -7.574711 4.5313 903
1.4 -7.878454 -7.420607 23.602 911
1.5 -7.882362 -7.451133 187.71 916
1.6 -7.882324 -7.502651 53.709 914
1.7 -7.879434 -7.537181 4.1767 911
1.8 -7.874524 -7.590275 8.7285 904
1.9 -7.868241 -7.489746 1.5383 917
2.0 -7.861088 -7.598278 4.3067 933

BeH2

Score for molecule: 11.902927

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -12.875331 0.034302 1055
0.6 -14.405649 -13.570697 0.072022 1070
0.7 -14.871330 -14.579830 0.63236 1072
0.8 -15.172805 -14.546727 0.29163 1059
0.9 -15.364151 -14.194329 1.8198 1067
1.0 -15.481741 -14.832377 0.88023 1081
1.1 -15.549638 -14.853912 1.1741 1068
1.2 -15.583812 -15.420436 51.239 1075
1.3 -15.595047 -14.863109 86.826 1071
1.4 -15.590743 -14.687157 34.265 1059
1.5 -15.576051 -14.870357 2.2703 1056
1.6 -15.554624 -14.605584 4.9175 1066
1.7 -15.529121 -14.586641 2.9218 1071
1.8 -15.501545 -14.750040 0.023804 1067
1.9 -15.473451 -14.787089 0.51654 1077
2.0 -15.446094 -15.078963 2.5621 1076

H2O

Score for molecule: 13.479981

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -72.121372 0.39637 1081
0.6 -74.146204 -72.042591 0.38977 1069
0.7 -74.643693 -73.259596 1.0039 1069
0.8 -74.883002 -73.491997 2.697 1069
0.9 -74.987693 -72.601313 18.824 1079
1.0 -75.019855 -73.233837 24.032 1076
1.1 -75.012625 -74.043394 96.768 1064
1.2 -74.985126 -74.152059 26.042 1066
1.3 -74.948779 -72.470302 9.9349 1063
1.4 -74.910271 -73.520862 3.3767 1062
1.5 -74.873436 -74.008804 6.0933 1059
1.6 -74.840495 -74.064122 5.4697 1066
1.7 -74.812706 -74.148798 5.2797 1070
1.8 -74.790571 -74.258194 5.3434 1062
1.9 -74.773909 -74.367194 5.4918 1065
2.0 -74.761988 -74.173671 4.5372 1068