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=5
Optimizer
Powell
Mapping
jordan-wigner
Score
21.04395

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.844754 933.12
H4line 57.184784 914.69
H4ring 2.519493 912.00
H6line 12.279150 1365.25
H6ring 9.332070 1368.50
LiH 30.793548 1368.19
BeH2 45.324420 1592.19
H2O 10.073388 1593.12
all 21.043951 1255.88

H2

Score for molecule: 0.844754

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.038663 0.036383 929
0.6 -1.116286 -1.111133 0.68187 934
0.7 -1.136189 -1.124973 7.4056 939
0.8 -1.134148 -1.107982 2.1149 930
0.9 -1.120560 -1.090444 0.63484 935
1.0 -1.101150 -1.082983 0.036449 929
1.1 -1.079193 -1.073545 0.23812 930
1.2 -1.056741 -1.052241 0.18601 944
1.3 -1.035186 -1.005545 0.09945 930
1.4 -1.015468 -0.873913 1.0019 937
1.5 -0.998149 -0.954833 0.17125 913
1.6 -0.983473 -0.913808 0.32619 927
1.7 -0.971427 -0.908493 0.26193 938
1.8 -0.961817 -0.912801 0.16827 935
1.9 -0.954339 -0.914192 0.11293 941
2.0 -0.948641 -0.921608 0.040007 939

H4 (line)

Score for molecule: 57.184784

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.114646 0.43655 922
0.6 -1.960194 -1.448104 0.92528 913
0.7 -2.106997 -1.997578 2.7047 916
0.8 -2.167561 -1.920714 4.7426 917
0.9 -2.180317 -2.041341 895.69 904
1.0 -2.166387 -1.959149 7.154 910
1.1 -2.137971 -1.830737 0.023644 914
1.2 -2.102608 -1.762963 0.40317 922
1.3 -2.065229 -1.745948 0.095785 913
1.4 -2.029070 -1.590707 0.85928 910
1.5 -1.996150 -1.724255 0.19714 916
1.6 -1.967560 -1.683171 0.112 914
1.7 -1.943692 -1.621129 0.060484 912
1.8 -1.924431 -1.737249 0.47274 913
1.9 -1.909332 -1.758647 0.58101 926
2.0 -1.897781 -1.731651 0.50264 913

H4 (ring)

Score for molecule: 2.519493

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.336444 0.11074 907
0.6 -1.191866 -1.085215 0.045277 914
0.7 -1.528728 -1.361540 0.095864 911
0.8 -1.728281 -1.458371 1.1004 925
0.9 -1.846741 -1.636387 26.014 914
1.0 -1.915107 -1.647222 2.0062 909
1.1 -1.951594 -1.777829 0.36598 916
1.2 -1.967550 -1.809685 0.1817 924
1.3 -1.970378 -1.791804 0.34888 898
1.4 -1.965081 -1.781704 0.40646 920
1.5 -1.955125 -1.770772 0.45406 898
1.6 -1.942939 -1.749087 0.61508 904
1.7 -1.930208 -1.713039 1.0014 917
1.8 -1.918054 -1.586679 2.8471 918
1.9 -1.907157 -1.673932 1.6812 908
2.0 -1.897849 -1.614825 3.0371 909

H6 (line)

Score for molecule: 12.279150

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -1.290957 0.43953 1365
0.6 -2.796419 -2.008701 0.6724 1374
0.7 -3.077995 -2.533755 0.35 1359
0.8 -3.204412 -2.339491 9.1381 1367
0.9 -3.244542 -2.523652 168.78 1359
1.0 -3.236066 -2.871260 12.223 1363
1.1 -3.200684 -2.631243 1.8558 1360
1.2 -3.151729 -2.622301 0.46671 1369
1.3 -3.097826 -2.584736 0.18654 1375
1.4 -3.044600 -2.633630 0.36998 1365
1.5 -2.995565 -2.393597 0.46534 1356
1.6 -2.952668 -2.509667 0.14478 1361
1.7 -2.916689 -2.237077 0.58968 1378
1.8 -2.887569 -2.525605 0.34461 1354
1.9 -2.864703 -2.359428 0.051974 1375
2.0 -2.847192 -2.516836 0.38898 1364

H6 (ring)

Score for molecule: 9.332070

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -0.889839 0.3127 1367
0.6 -2.529473 -1.530136 0.88498 1377
0.7 -2.935542 -2.583183 0.066723 1360
0.8 -3.134937 -2.387564 3.6458 1366
0.9 -3.219318 -2.962629 6.2833 1370
1.0 -3.237477 -2.896774 115 1365
1.1 -3.217049 -2.450753 19.019 1379
1.2 -3.174998 -2.825986 0.37464 1364
1.3 -3.122534 -2.564075 1.6138 1360
1.4 -3.067346 -2.622218 0.42607 1374
1.5 -3.014648 -2.558444 0.37508 1371
1.6 -2.967691 -2.482691 0.41649 1372
1.7 -2.928060 -2.531817 0.076593 1363
1.8 -2.896015 -2.371644 0.44434 1386
1.9 -2.870937 -2.367571 0.3567 1366
2.0 -2.851786 -2.473819 0.014106 1356

LiH

Score for molecule: 30.793548

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -6.738782 0.04638 1362
0.6 -7.319319 -7.077681 0.055361 1365
0.7 -7.505052 -7.179342 0.14 1375
0.8 -7.634167 -7.327476 0.13621 1361
0.9 -7.723424 -7.421659 0.18159 1368
1.0 -7.784460 -7.512112 0.0049061 1375
1.1 -7.825537 -7.444609 1.889 1367
1.2 -7.852431 -7.679086 3.2799 1375
1.3 -7.869140 -7.581183 1.1104 1372
1.4 -7.878454 -7.695203 20.791 1369
1.5 -7.882362 -7.606783 6.8742 1361
1.6 -7.882324 -7.774780 377.49 1376
1.7 -7.879434 -7.357944 74.701 1369
1.8 -7.874524 -7.609486 0.94584 1359
1.9 -7.868241 -7.649728 3.7405 1376
2.0 -7.861088 -7.559748 1.3153 1361

BeH2

Score for molecule: 45.324420

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.254102 0.1797 1598
0.6 -14.405649 -13.910540 0.23801 1590
0.7 -14.871330 -14.374036 0.38809 1587
0.8 -15.172805 -14.406845 0.029069 1595
0.9 -15.364151 -14.434344 0.65586 1597
1.0 -15.481741 -14.814250 0.97572 1578
1.1 -15.549638 -14.614074 3.4494 1593
1.2 -15.583812 -14.950120 12.641 1591
1.3 -15.595047 -14.937786 605.9 1596
1.4 -15.590743 -15.113110 66.751 1589
1.5 -15.576051 -15.141085 17.883 1589
1.6 -15.554624 -15.119391 8.4437 1595
1.7 -15.529121 -14.792162 0.62428 1602
1.8 -15.501545 -15.142928 4.4783 1577
1.9 -15.473451 -14.829185 1.1 1598
2.0 -15.446094 -14.884526 1.4527 1600

H2O

Score for molecule: 10.073388

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -71.776165 0.26582 1604
0.6 -74.146204 -73.637046 0.40216 1595
0.7 -74.643693 -73.516084 0.70721 1595
0.8 -74.883002 -73.794506 1.6514 1581
0.9 -74.987693 -73.874366 7.6189 1600
1.0 -75.019855 -74.231483 74.799 1603
1.1 -75.012625 -73.718831 52.793 1589
1.2 -74.985126 -73.644542 13.437 1576
1.3 -74.948779 -73.901655 2.5848 1590
1.4 -74.910271 -74.234782 1.6771 1598
1.5 -74.873436 -73.985588 0.18284 1599
1.6 -74.840495 -73.680984 1.6559 1581
1.7 -74.812706 -73.654471 1.4287 1595
1.8 -74.790571 -73.870878 0.25534 1587
1.9 -74.773909 -74.322090 1.6568 1604
2.0 -74.761988 -73.916161 0.05823 1593