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
bravyi-kitaev
Score
16.73624

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.542145 528.00
H4line 25.087921 524.00
H4ring 0.672533 524.00
H6line 8.196791 588.00
H6ring 1.953627 588.00
LiH 9.714217 588.00
BeH2 78.045845 686.00
H2O 9.676860 686.00
all 16.736242 589.00

H2

Score for molecule: 0.542145

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.052860 0.025032 528
0.6 -1.116286 -1.107300 0.4159 528
0.7 -1.136189 -1.128284 6.8616 528
0.8 -1.134148 -1.132994 0.28809 528
0.9 -1.120560 -1.120249 0.0040177 528
1.0 -1.101150 -1.084879 0.4433 528
1.1 -1.079193 -1.074426 0.077835 528
1.2 -1.056741 -1.054324 0.026974 528
1.3 -1.035186 -1.032908 0.019926 528
1.4 -1.015468 -1.009358 0.04815 528
1.5 -0.998149 -0.989237 0.062296 528
1.6 -0.983473 -0.972686 0.068535 528
1.7 -0.971427 -0.969013 0.013084 528
1.8 -0.961817 -0.941133 0.11648 528
1.9 -0.954339 -0.926444 0.15113 528
2.0 -0.948641 -0.938602 0.051922 528

H4 (line)

Score for molecule: 25.087921

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.185571 0.57373 524
0.6 -1.960194 -1.932096 0.62127 524
0.7 -2.106997 -1.623995 4.3265 524
0.8 -2.167561 -2.095256 7.1584 524
0.9 -2.180317 -2.086073 374.26 524
1.0 -2.166387 -1.870718 9.2575 524
1.1 -2.137971 -1.866197 2.5109 524
1.2 -2.102608 -1.864285 0.94166 524
1.3 -2.065229 -1.943174 0.37228 524
1.4 -2.029070 -1.875087 0.07255 524
1.5 -1.996150 -1.777422 0.2916 524
1.6 -1.967560 -1.775720 0.12618 524
1.7 -1.943692 -1.790026 0.047735 524
1.8 -1.924431 -1.813183 0.20979 524
1.9 -1.909332 -1.818375 0.27294 524
2.0 -1.897781 -1.834712 0.36043 524

H4 (ring)

Score for molecule: 0.672533

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.619074 0.043296 524
0.6 -1.191866 -0.953415 0.29455 524
0.7 -1.528728 -1.273704 0.65546 524
0.8 -1.728281 -1.698829 0.12587 524
0.9 -1.846741 -1.806291 1.5026 524
1.0 -1.915107 -1.858601 0.17987 524
1.1 -1.951594 -1.881643 0.24734 524
1.2 -1.967550 -1.787426 1.1478 524
1.3 -1.970378 -1.866152 0.49262 524
1.4 -1.965081 -1.846431 0.6401 524
1.5 -1.955125 -1.817805 0.87737 524
1.6 -1.942939 -1.783596 1.2278 524
1.7 -1.930208 -1.764043 1.5063 524
1.8 -1.918054 -1.838411 0.51004 524
1.9 -1.907157 -1.813571 0.84875 524
2.0 -1.897849 -1.830893 0.4607 524

H6 (line)

Score for molecule: 8.196791

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.124892 0.11961 588
0.6 -2.796419 -2.405921 0.37413 588
0.7 -3.077995 -2.216071 3.8085 588
0.8 -3.204412 -3.128514 3.5261 588
0.9 -3.244542 -3.145713 88.53 588
1.0 -3.236066 -2.722012 29.555 588
1.1 -3.200684 -3.065467 1.9248 588
1.2 -3.151729 -3.003578 0.78728 588
1.3 -3.097826 -2.920560 0.30419 588
1.4 -3.044600 -2.840007 0.088045 588
1.5 -2.995565 -2.601502 0.68595 588
1.6 -2.952668 -2.580222 0.51191 588
1.7 -2.916689 -2.665491 0.087711 588
1.8 -2.887569 -2.539356 0.3513 588
1.9 -2.864703 -2.533626 0.28528 588
2.0 -2.847192 -2.541763 0.20843 588

H6 (ring)

Score for molecule: 1.953627

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.091484 0.082982 588
0.6 -2.529473 -1.929124 0.11829 588
0.7 -2.935542 -2.354918 0.21195 588
0.8 -3.134937 -2.430730 1.825 588
0.9 -3.219318 -2.695533 0.39141 588
1.0 -3.237477 -2.720598 1.1154 588
1.1 -3.217049 -3.108350 19.7 588
1.2 -3.174998 -2.744910 1.3781 588
1.3 -3.122534 -2.741344 1.175 588
1.4 -3.067346 -2.692622 0.83239 588
1.5 -3.014648 -2.785906 1.2901 588
1.6 -2.967691 -2.593884 0.52863 588
1.7 -2.928060 -2.551146 0.45095 588
1.8 -2.896015 -2.590913 0.6188 588
1.9 -2.870937 -2.712304 0.97579 588
2.0 -2.851786 -2.552707 0.5635 588

LiH

Score for molecule: 9.714217

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -6.985432 0.042758 588
0.6 -7.319319 -7.245147 0.079825 588
0.7 -7.505052 -7.357258 0.31399 588
0.8 -7.634167 -7.491731 0.45552 588
0.9 -7.723424 -7.558978 0.84883 588
1.0 -7.784460 -7.610548 1.4722 588
1.1 -7.825537 -7.627272 2.9545 588
1.2 -7.852431 -7.655506 5.5299 588
1.3 -7.869140 -7.660494 13.173 588
1.4 -7.878454 -7.744924 24.215 588
1.5 -7.882362 -7.856199 7.5802 588
1.6 -7.882324 -7.844452 19.817 588
1.7 -7.879434 -7.677863 51.784 588
1.8 -7.874524 -7.719997 15.213 588
1.9 -7.868241 -7.719351 8.2426 588
2.0 -7.861088 -7.751610 3.704 588

BeH2

Score for molecule: 78.045845

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.611533 0.10363 686
0.6 -14.405649 -14.197558 0.056974 686
0.7 -14.871330 -14.519960 0.1043 686
0.8 -15.172805 -15.129099 0.54957 686
0.9 -15.364151 -14.887844 0.86734 686
1.0 -15.481741 -15.111629 0.83031 686
1.1 -15.549638 -15.212339 1.3469 686
1.2 -15.583812 -15.230328 6.7877 686
1.3 -15.595047 -15.555197 1182 686
1.4 -15.590743 -15.540431 50.085 686
1.5 -15.576051 -15.289455 0.55889 686
1.6 -15.554624 -15.246140 0.80288 686
1.7 -15.529121 -15.441123 2.8411 686
1.8 -15.501545 -15.109495 1.2399 686
1.9 -15.473451 -15.142799 0.44981 686
2.0 -15.446094 -15.180649 0.069884 686

H2O

Score for molecule: 9.676860

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.091096 0.081178 686
0.6 -74.146204 -74.111604 0.18845 686
0.7 -74.643693 -74.554923 0.2934 686
0.8 -74.883002 -74.745146 0.4467 686
0.9 -74.987693 -74.930314 4.2872 686
1.0 -75.019855 -74.915236 97.772 686
1.1 -75.012625 -74.479014 40.756 686
1.2 -74.985126 -74.650863 3.7773 686
1.3 -74.948779 -74.464162 3.9586 686
1.4 -74.910271 -74.615431 0.8631 686
1.5 -74.873436 -74.619049 0.37293 686
1.6 -74.840495 -74.604441 0.20314 686
1.7 -74.812706 -74.677357 0.30787 686
1.8 -74.790571 -74.693693 0.44535 686
1.9 -74.773909 -74.704915 0.52823 686
2.0 -74.761988 -74.704691 0.54909 686