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=3
Optimizer
Powell
Mapping
jordan-wigner
Score
32.02908

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.474093 623.12
H4line 40.703196 606.88
H4ring 1.417012 605.88
H6line 5.124625 910.56
H6ring 74.194821 912.00
LiH 21.432169 910.62
BeH2 62.475474 1060.94
H2O 50.411288 1065.12
all 32.029085 836.89

H2

Score for molecule: 0.474093

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.036212 0.01175 623
0.6 -1.116286 -1.088933 0.44576 620
0.7 -1.136189 -1.121712 3.1392 629
0.8 -1.134148 -1.117683 0.48058 620
0.9 -1.120560 -1.109927 0.43889 625
1.0 -1.101150 -1.072871 0.28478 619
1.1 -1.079193 -1.041899 0.33231 610
1.2 -1.056741 -1.025997 0.1584 624
1.3 -1.035186 -0.985239 0.31301 626
1.4 -1.015468 -0.939328 0.47733 623
1.5 -0.998149 -0.910334 0.50183 623
1.6 -0.983473 -0.897584 0.44143 613
1.7 -0.971427 -0.909247 0.26644 627
1.8 -0.961817 -0.915872 0.15934 630
1.9 -0.954339 -0.919755 0.090735 630
2.0 -0.948641 -0.922418 0.043678 628

H4 (line)

Score for molecule: 40.703196

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.549449 0.39095 609
0.6 -1.960194 -1.696553 0.20974 611
0.7 -2.106997 -1.744166 0.72073 608
0.8 -2.167561 -1.827558 2.3292 604
0.9 -2.180317 -1.991688 641.46 609
1.0 -2.166387 -1.849214 0.51869 608
1.1 -2.137971 -1.740821 2.0524 603
1.2 -2.102608 -1.853069 0.77423 601
1.3 -2.065229 -1.796269 0.35472 608
1.4 -2.029070 -1.644755 0.49173 610
1.5 -1.996150 -1.730729 0.24099 607
1.6 -1.967560 -1.713809 0.26344 615
1.7 -1.943692 -1.757587 0.52254 603
1.8 -1.924431 -1.572281 0.16518 607
1.9 -1.909332 -1.718948 0.44055 606
2.0 -1.897781 -1.676115 0.31191 601

H4 (ring)

Score for molecule: 1.417012

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.544066 0.051055 607
0.6 -1.191866 -1.096209 0.051218 603
0.7 -1.528728 -1.351410 0.14952 606
0.8 -1.728281 -1.694089 0.78443 618
0.9 -1.846741 -1.742706 8.9069 607
1.0 -1.915107 -1.703593 1.254 599
1.1 -1.951594 -1.782452 0.39012 598
1.2 -1.967550 -1.703487 1.142 609
1.3 -1.970378 -1.763299 0.64352 602
1.4 -1.965081 -1.599464 2.0457 615
1.5 -1.955125 -1.714105 1.0581 601
1.6 -1.942939 -1.606204 2.2215 608
1.7 -1.930208 -1.645995 1.9208 597
1.8 -1.918054 -1.740966 0.69728 611
1.9 -1.907157 -1.740907 0.641 611
2.0 -1.897849 -1.803017 0.71503 602

H6 (line)

Score for molecule: 5.124625

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -1.985910 0.30506 911
0.6 -2.796419 -2.223794 0.048972 920
0.7 -3.077995 -2.627703 0.59734 903
0.8 -3.204412 -2.632165 0.52101 918
0.9 -3.244542 -2.754319 43.292 905
1.0 -3.236066 -2.913508 23.104 920
1.1 -3.200684 -3.007024 7.8879 916
1.2 -3.151729 -2.799405 2.1048 909
1.3 -3.097826 -2.692803 0.98296 913
1.4 -3.044600 -2.620575 0.62873 905
1.5 -2.995565 -2.460827 0.063397 915
1.6 -2.952668 -2.355971 0.15715 907
1.7 -2.916689 -2.513421 0.44751 904
1.8 -2.887569 -2.623430 0.79938 915
1.9 -2.864703 -2.547309 0.61174 903
2.0 -2.847192 -2.472805 0.44195 905

H6 (ring)

Score for molecule: 74.194821

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.250865 0.22766 918
0.6 -2.529473 -1.748327 0.90596 908
0.7 -2.935542 -2.728446 0.22377 907
0.8 -3.134937 -2.629573 3.5587 906
0.9 -3.219318 -2.609682 25.504 917
1.0 -3.237477 -2.788591 1118.3 920
1.1 -3.217049 -2.518684 26.994 908
1.2 -3.174998 -2.867846 2.672 915
1.3 -3.122534 -2.787213 1.6998 904
1.4 -3.067346 -2.573663 2.0786 896
1.5 -3.014648 -2.552474 1.4464 916
1.6 -2.967691 -2.520289 1.1402 918
1.7 -2.928060 -2.582116 0.6667 916
1.8 -2.896015 -2.652744 0.30375 910
1.9 -2.870937 -2.517964 0.58205 909
2.0 -2.851786 -2.389545 0.83626 924

LiH

Score for molecule: 21.432169

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -6.881722 0.18162 903
0.6 -7.319319 -7.080741 0.14399 911
0.7 -7.505052 -7.298198 0.29878 907
0.8 -7.634167 -7.417041 0.41264 912
0.9 -7.723424 -7.523759 0.75338 908
1.0 -7.784460 -7.648374 1.8679 910
1.1 -7.825537 -7.496861 0.15673 911
1.2 -7.852431 -7.571986 1.2944 920
1.3 -7.869140 -7.644579 6.9846 916
1.4 -7.878454 -7.642486 19.435 897
1.5 -7.882362 -7.650233 218.97 911
1.6 -7.882324 -7.551479 25.438 912
1.7 -7.879434 -7.711949 45.73 903
1.8 -7.874524 -7.509952 5.446 914
1.9 -7.868241 -7.721957 11.943 921
2.0 -7.861088 -7.457758 3.8581 914

BeH2

Score for molecule: 62.475474

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.328799 0.031579 1064
0.6 -14.405649 -13.931396 0.04449 1060
0.7 -14.871330 -14.416229 0.046652 1061
0.8 -15.172805 -14.398422 0.83575 1054
0.9 -15.364151 -15.124989 0.78827 1046
1.0 -15.481741 -14.912252 1.3053 1060
1.1 -15.549638 -15.131197 0.063312 1062
1.2 -15.583812 -14.921911 21.039 1058
1.3 -15.595047 -14.982609 957.13 1062
1.4 -15.590743 -15.133747 7.9201 1071
1.5 -15.576051 -15.073523 4.2302 1058
1.6 -15.554624 -15.091202 1.0362 1060
1.7 -15.529121 -15.025216 1.2488 1062
1.8 -15.501545 -14.977794 1.0931 1067
1.9 -15.473451 -15.179725 1.0477 1058
2.0 -15.446094 -14.763888 1.7491 1072

H2O

Score for molecule: 50.411288

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -72.587980 0.01928 1054
0.6 -74.146204 -73.753335 0.22078 1061
0.7 -74.643693 -73.611743 1.1826 1069
0.8 -74.883002 -73.429628 6.2936 1066
0.9 -74.987693 -74.020805 11.497 1076
1.0 -75.019855 -73.843002 609.39 1074
1.1 -75.012625 -73.181000 151.91 1055
1.2 -74.985126 -74.193452 5.7623 1062
1.3 -74.948779 -73.608798 10.466 1068
1.4 -74.910271 -74.355799 0.28492 1067
1.5 -74.873436 -73.628525 4.4708 1063
1.6 -74.840495 -73.648634 3.3599 1064
1.7 -74.812706 -74.399514 0.8302 1059
1.8 -74.790571 -74.153052 0.22387 1067
1.9 -74.773909 -74.283197 0.3858 1077
2.0 -74.761988 -74.102403 0.2844 1060