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
sequential minimal optimization
Mapping
jordan-wigner
Score
1.58210

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 1.179533 528.00
H4line 0.537665 524.00
H4ring 0.687038 524.00
H6line 0.510193 588.00
H6ring 1.483769 588.00
LiH 3.557222 588.00
BeH2 0.593249 686.00
H2O 4.108164 686.00
all 1.582104 589.00

H2

Score for molecule: 1.179533

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.045332 0.075914 528
0.6 -1.116286 -1.111265 0.52538 528
0.7 -1.136189 -1.135487 13.758 528
0.8 -1.134148 -1.123911 1.8452 528
0.9 -1.120560 -1.115268 0.64326 528
1.0 -1.101150 -1.099856 0.40851 528
1.1 -1.079193 -1.053889 0.159 528
1.2 -1.056741 -1.004989 0.44296 528
1.3 -1.035186 -1.033085 0.13673 528
1.4 -1.015468 -1.011785 0.10162 528
1.5 -0.998149 -0.997234 0.10886 528
1.6 -0.983473 -0.981473 0.091425 528
1.7 -0.971427 -0.910324 0.27151 528
1.8 -0.961817 -0.916527 0.16654 528
1.9 -0.954339 -0.920997 0.094427 528
2.0 -0.948641 -0.924409 0.043295 528

H4 (line)

Score for molecule: 0.537665

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.626543 0.050021 524
0.6 -1.960194 -1.929055 0.099024 524
0.7 -2.106997 -2.069065 0.20436 524
0.8 -2.167561 -2.121990 0.57041 524
0.9 -2.180317 -2.127157 1.0838 524
1.0 -2.166387 -2.098721 1.0421 524
1.1 -2.137971 -2.057242 0.65298 524
1.2 -2.102608 -2.003448 0.59317 524
1.3 -2.065229 -1.834206 1.5447 524
1.4 -2.029070 -1.886062 0.59467 524
1.5 -1.996150 -1.816089 0.68947 524
1.6 -1.967560 -1.766941 0.69344 524
1.7 -1.943692 -1.794376 0.40691 524
1.8 -1.924431 -1.808253 0.24689 524
1.9 -1.909332 -1.828190 0.10395 524
2.0 -1.897781 -1.837246 0.026812 524

H4 (ring)

Score for molecule: 0.687038

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.627273 0.050273 524
0.6 -1.191866 -1.195494 0.07419 524
0.7 -1.528728 -1.516902 0.10392 524
0.8 -1.728281 -1.701301 0.14994 524
0.9 -1.846741 -1.806580 1.7619 524
1.0 -1.915107 -1.858508 0.17445 524
1.1 -1.951594 -1.881844 0.24098 524
1.2 -1.967550 -1.879079 0.36708 524
1.3 -1.970378 -1.866024 0.48997 524
1.4 -1.965081 -1.844717 0.65105 524
1.5 -1.955125 -1.817515 0.87588 524
1.6 -1.942939 -1.784870 1.2094 524
1.7 -1.930208 -1.774452 1.3716 524
1.8 -1.918054 -1.719015 2.2472 524
1.9 -1.907157 -1.818123 0.7619 524
2.0 -1.897849 -1.830339 0.4629 524

H6 (line)

Score for molecule: 0.510193

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.176512 0.044252 588
0.6 -2.796419 -2.745976 0.096381 588
0.7 -3.077995 -3.012099 0.16596 588
0.8 -3.204412 -3.134129 0.56557 588
0.9 -3.244542 -3.150727 0.034195 588
1.0 -3.236066 -3.122937 1.9615 588
1.1 -3.200684 -3.072782 0.75429 588
1.2 -3.151729 -3.004000 0.57278 588
1.3 -3.097826 -2.915388 0.59867 588
1.4 -3.044600 -2.750833 0.99336 588
1.5 -2.995565 -2.713632 0.75154 588
1.6 -2.952668 -2.629406 0.78254 588
1.7 -2.916689 -2.670619 0.46258 588
1.8 -2.887569 -2.710398 0.23273 588
1.9 -2.864703 -2.732004 0.10212 588
2.0 -2.847192 -2.735631 0.044623 588

H6 (ring)

Score for molecule: 1.483769

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.694133 0.0292 588
0.6 -2.529473 -2.465309 0.026221 588
0.7 -2.935542 -2.878155 0.083879 588
0.8 -3.134937 -3.063313 0.10807 588
0.9 -3.219318 -3.134119 0.13364 588
1.0 -3.237477 -3.150664 14.735 588
1.1 -3.217049 -3.108515 1.2461 588
1.2 -3.174998 -3.057191 0.55887 588
1.3 -3.122534 -2.755204 2.47 588
1.4 -3.067346 -2.899169 0.50139 588
1.5 -3.014648 -2.817780 0.51156 588
1.6 -2.967691 -2.586282 1.1059 588
1.7 -2.928060 -2.566697 0.89969 588
1.8 -2.896015 -2.691454 0.35649 588
1.9 -2.870937 -2.456737 0.90363 588
2.0 -2.851786 -2.741592 0.071143 588

LiH

Score for molecule: 3.557222

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.022536 0.0062735 588
0.6 -7.319319 -7.294913 0.0034431 588
0.7 -7.505052 -7.485250 0.0070557 588
0.8 -7.634167 -7.607928 0.015177 588
0.9 -7.723424 -7.704532 0.022435 588
1.0 -7.784460 -7.763417 0.014476 588
1.1 -7.825537 -7.805372 0.040219 588
1.2 -7.852431 -7.829924 0.0013251 588
1.3 -7.869140 -7.849514 0.20849 588
1.4 -7.878454 -7.836781 4.4576 588
1.5 -7.882362 -7.860407 1.2779 588
1.6 -7.882324 -7.838340 49.144 588
1.7 -7.879434 -7.856656 0.093362 588
1.8 -7.874524 -7.845376 0.81101 588
1.9 -7.868241 -7.840209 0.38327 588
2.0 -7.861088 -7.829309 0.42967 588

BeH2

Score for molecule: 0.593249

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.617545 0.01817 686
0.6 -14.405649 -14.348633 0.016156 686
0.7 -14.871330 -14.839576 0.0083478 686
0.8 -15.172805 -15.138314 0.0078258 686
0.9 -15.364151 -15.325954 0.0017289 686
1.0 -15.481741 -15.452063 0.071528 686
1.1 -15.549638 -15.516203 0.095631 686
1.2 -15.583812 -15.548487 0.21616 686
1.3 -15.595047 -15.556645 3.0306 686
1.4 -15.590743 -15.539689 2.9438 686
1.5 -15.576051 -15.523234 0.78249 686
1.6 -15.554624 -15.496517 0.49997 686
1.7 -15.529121 -15.464673 0.40304 686
1.8 -15.501545 -15.415004 0.5202 686
1.9 -15.473451 -15.388123 0.39026 686
2.0 -15.446094 -15.335807 0.48601 686

H2O

Score for molecule: 4.108164

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.109159 0.033957 686
0.6 -74.146204 -74.121298 0.077206 686
0.7 -74.643693 -74.605637 0.14418 686
0.8 -74.883002 -74.824575 0.24673 686
0.9 -74.987693 -74.911129 0.47895 686
1.0 -75.019855 -74.935728 8.5652 686
1.1 -75.012625 -74.591709 40.06 686
1.2 -74.985126 -74.589696 8.4878 686
1.3 -74.948779 -74.805310 0.70841 686
1.4 -74.910271 -74.500791 2.8678 686
1.5 -74.873436 -74.584362 1.3342 686
1.6 -74.840495 -74.527635 1.2224 686
1.7 -74.812706 -74.635631 0.4067 686
1.8 -74.790571 -74.528750 0.73567 686
1.9 -74.773909 -74.689520 0.032576 686
2.0 -74.761988 -74.584342 0.32922 686