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
bravyi-kitaev
Score
24.14222

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 1.618846 950.69
H4line 15.371428 917.56
H4ring 9.662896 923.56
H6line 31.786963 1367.31
H6ring 4.179238 1368.12
LiH 7.500004 1374.62
BeH2 56.085512 1602.50
H2O 66.932869 1600.25
all 24.142220 1263.08

H2

Score for molecule: 1.618846

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.026458 0.24766 932
0.6 -1.116286 -1.091711 0.77152 946
0.7 -1.136189 -1.107105 18.563 944
0.8 -1.134148 -1.115397 3.2908 946
0.9 -1.120560 -1.096036 0.96543 955
1.0 -1.101150 -1.089901 0.079999 959
1.1 -1.079193 -1.047426 0.40282 977
1.2 -1.056741 -1.026633 0.26997 952
1.3 -1.035186 -1.018344 0.083085 942
1.4 -1.015468 -0.958353 0.40019 938
1.5 -0.998149 -0.941825 0.3447 966
1.6 -0.983473 -0.950470 0.16021 941
1.7 -0.971427 -0.938266 0.14953 946
1.8 -0.961817 -0.943864 0.054681 942
1.9 -0.954339 -0.932026 0.076276 954
2.0 -0.948641 -0.932466 0.041436 971

H4 (line)

Score for molecule: 15.371428

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -0.914251 0.3459 926
0.6 -1.960194 -1.119877 1.2885 915
0.7 -2.106997 -1.529026 0.29284 914
0.8 -2.167561 -1.556553 4.2149 914
0.9 -2.180317 -1.665823 221.99 929
1.0 -2.166387 -1.601972 0.56457 917
1.1 -2.137971 -1.708029 2.9741 918
1.2 -2.102608 -1.817194 3.4793 924
1.3 -2.065229 -1.709411 1.7404 917
1.4 -2.029070 -1.637321 1.0876 921
1.5 -1.996150 -1.613455 0.94247 911
1.6 -1.967560 -1.656653 1.1531 917
1.7 -1.943692 -1.747991 1.5233 911
1.8 -1.924431 -1.739652 1.4514 913
1.9 -1.909332 -1.698534 1.2746 913
2.0 -1.897781 -1.798174 1.6158 921

H4 (ring)

Score for molecule: 9.662896

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.348951 0.10166 916
0.6 -1.191866 -0.902516 0.23441 924
0.7 -1.528728 -1.138554 0.79475 923
0.8 -1.728281 -1.598254 0.042456 928
0.9 -1.846741 -1.316077 139.18 915
1.0 -1.915107 -1.802551 0.34523 932
1.1 -1.951594 -1.563880 2.4756 925
1.2 -1.967550 -1.539118 2.4859 922
1.3 -1.970378 -1.692937 1.1777 926
1.4 -1.965081 -1.723666 0.91982 920
1.5 -1.955125 -1.618805 1.9058 917
1.6 -1.942939 -1.702583 1.1266 929
1.7 -1.930208 -1.636688 1.9639 919
1.8 -1.918054 -1.740665 0.61649 930
1.9 -1.907157 -1.747528 0.4247 921
2.0 -1.897849 -1.723301 0.8157 930

H6 (line)

Score for molecule: 31.786963

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -1.051716 0.56544 1361
0.6 -2.796419 -0.742920 3.242 1378
0.7 -3.077995 -2.476982 0.028823 1375
0.8 -3.204412 -2.443473 3.9679 1361
0.9 -3.244542 -1.973786 483.61 1370
1.0 -3.236066 -2.529336 11.2 1354
1.1 -3.200684 -2.567821 0.8108 1363
1.2 -3.151729 -2.402920 1.6202 1367
1.3 -3.097826 -2.365816 0.91713 1367
1.4 -3.044600 -2.508616 0.29894 1373
1.5 -2.995565 -2.335395 0.25561 1382
1.6 -2.952668 -2.473779 0.39992 1359
1.7 -2.916689 -2.412025 0.27793 1370
1.8 -2.887569 -2.358805 0.1881 1360
1.9 -2.864703 -2.597201 0.86212 1367
2.0 -2.847192 -2.389597 0.34753 1370

H6 (ring)

Score for molecule: 4.179238

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.188842 0.174 1355
0.6 -2.529473 -1.534763 0.26655 1377
0.7 -2.935542 -2.067676 0.20497 1355
0.8 -3.134937 -2.142437 1.8147 1379
0.9 -3.219318 -2.187206 12.27 1375
1.0 -3.237477 -2.440796 33.393 1381
1.1 -3.217049 -2.578783 8.0976 1371
1.2 -3.174998 -2.485820 1.8603 1367
1.3 -3.122534 -2.535359 1.8985 1377
1.4 -3.067346 -2.436513 1.0275 1376
1.5 -3.014648 -2.504160 1.3242 1365
1.6 -2.967691 -2.317600 0.57701 1356
1.7 -2.928060 -2.518956 1.2813 1377
1.8 -2.896015 -2.319492 0.67127 1359
1.9 -2.870937 -2.382303 0.86497 1361
2.0 -2.851786 -2.486610 1.1419 1359

LiH

Score for molecule: 7.500004

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -6.774481 0.1942 1365
0.6 -7.319319 -6.889674 0.0138 1382
0.7 -7.505052 -7.112381 0.11848 1370
0.8 -7.634167 -7.226731 0.12062 1371
0.9 -7.723424 -7.389304 0.64831 1369
1.0 -7.784460 -7.196291 1.5335 1379
1.1 -7.825537 -7.563077 3.0574 1372
1.2 -7.852431 -7.313504 3.3466 1390
1.3 -7.869140 -7.461670 2.1986 1367
1.4 -7.878454 -7.464779 5.5113 1371
1.5 -7.882362 -7.435022 24.802 1363
1.6 -7.882324 -7.459069 32.352 1376
1.7 -7.879434 -7.547407 31.662 1397
1.8 -7.874524 -7.422743 1.7432 1381
1.9 -7.868241 -7.606551 12.101 1365
2.0 -7.861088 -7.410727 0.597 1376

BeH2

Score for molecule: 56.085512

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -12.750639 0.064428 1607
0.6 -14.405649 -13.591165 0.0017514 1598
0.7 -14.871330 -13.939277 0.15953 1596
0.8 -15.172805 -14.464251 0.25569 1591
0.9 -15.364151 -14.673279 0.54391 1608
1.0 -15.481741 -14.429980 2.0721 1631
1.1 -15.549638 -14.738397 0.11677 1596
1.2 -15.583812 -14.900450 11.649 1595
1.3 -15.595047 -14.944023 829.08 1601
1.4 -15.590743 -14.948544 38.719 1596
1.5 -15.576051 -14.803306 2.2829 1596
1.6 -15.554624 -14.725346 0.31288 1598
1.7 -15.529121 -14.999717 4.3427 1609
1.8 -15.501545 -14.887687 2.1633 1617
1.9 -15.473451 -15.004224 2.8518 1589
2.0 -15.446094 -15.039494 2.7486 1612

H2O

Score for molecule: 66.932869

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -71.729836 0.6406 1604
0.6 -74.146204 -72.418380 1.0134 1604
0.7 -74.643693 -73.201829 3.1085 1605
0.8 -74.883002 -72.714677 3.235 1606
0.9 -74.987693 -72.245098 3.876 1599
1.0 -75.019855 -73.261681 882.81 1588
1.1 -75.012625 -72.962977 68.846 1605
1.2 -74.985126 -73.617043 34.906 1595
1.3 -74.948779 -73.495419 16.112 1609
1.4 -74.910271 -73.544205 11.29 1601
1.5 -74.873436 -74.056768 12.196 1590
1.6 -74.840495 -73.892457 9.2394 1593
1.7 -74.812706 -73.937310 8.3547 1615
1.8 -74.790571 -73.633974 6.3303 1597
1.9 -74.773909 -73.876674 6.9536 1599
2.0 -74.761988 -72.668618 2.0121 1594