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
UCCSD
Optimizer
sequential minimal optimization
Mapping
jordan-wigner
Score
1.26437

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.552275 6.00
H4line 1.210902 136.75
H4ring 5.568883 193.94
H6line 0.297826 484.62
H6ring 1.070054 394.75
LiH 0.521930 91.00
BeH2 0.084894 506.00
H2O 0.808213 350.12
all 1.264372 270.40

H2

Score for molecule: 0.552275

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.042996 0.099082 6
0.6 -1.116286 -1.101128 0.24476 6
0.7 -1.136189 -1.117349 1.3096 6
0.8 -1.134148 -1.110850 0.94813 6
0.9 -1.120560 -1.091914 0.49825 6
1.0 -1.101150 -1.066109 0.40765 6
1.1 -1.079193 -1.036539 0.38462 6
1.2 -1.056741 -1.005107 0.38889 6
1.3 -1.035186 -0.973111 0.40906 6
1.4 -1.015468 -0.941481 0.44063 6
1.5 -0.998149 -0.910874 0.48128 6
1.6 -0.983473 -0.881732 0.52939 6
1.7 -0.971427 -0.854338 0.58347 6
1.8 -0.961817 -0.828848 0.64201 6
1.9 -0.954339 -0.805333 0.70342 6
2.0 -0.948641 -0.783793 0.76615 6

H4 (line)

Score for molecule: 1.210902

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.636823 0.029987 118
0.6 -1.960194 -1.941835 0.062411 118
0.7 -2.106997 -2.085827 0.14881 118
0.8 -2.167561 -2.141901 0.49817 118
0.9 -2.180317 -2.147102 5.8499 118
1.0 -2.166387 -2.120841 0.95178 118
1.1 -2.137971 -2.017165 2.0853 148
1.2 -2.102608 -1.935462 1.7335 148
1.3 -2.065229 -1.857530 1.5232 148
1.4 -2.029070 -1.795088 1.3331 148
1.5 -1.996150 -1.750931 1.156 148
1.6 -1.967560 -1.721779 1.0034 148
1.7 -1.943692 -1.703283 0.8796 148
1.8 -1.924431 -1.692319 0.78103 148
1.9 -1.909332 -1.686930 0.70174 148
2.0 -1.897781 -1.685721 0.63649 148

H4 (ring)

Score for molecule: 5.568883

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.387950 0.15841 148
0.6 -1.191866 -1.173522 0.011386 207
0.7 -1.528728 -1.508133 0.016322 207
0.8 -1.728281 -1.705227 0.022909 207
0.9 -1.846741 -1.581184 84.361 148
1.0 -1.915107 -1.886438 0.04328 207
1.1 -1.951594 -1.920094 0.055557 207
1.2 -1.967550 -1.933881 0.066429 207
1.3 -1.970378 -1.696211 2.0558 148
1.4 -1.965081 -1.927688 0.10009 177
1.5 -1.955125 -1.914752 0.13777 177
1.6 -1.942939 -1.899264 0.19112 177
1.7 -1.930208 -1.883754 0.25577 265
1.8 -1.918054 -1.866204 0.37996 207
1.9 -1.907157 -1.850094 0.54243 207
2.0 -1.897849 -1.838044 0.70386 207

H6 (line)

Score for molecule: 0.297826

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.211733 0.018568 554
0.6 -2.796419 -2.782123 0.040113 554
0.7 -3.077995 -3.061302 0.093094 554
0.8 -3.204412 -3.182934 0.26128 554
0.9 -3.244542 -3.214927 1.945 554
1.0 -3.236066 -3.194206 0.96576 554
1.1 -3.200684 -3.172574 0.093189 443
1.2 -3.151729 -3.116188 0.034107 443
1.3 -3.097826 -3.052881 0.085183 443
1.4 -3.044600 -2.988554 0.11781 443
1.5 -2.995565 -2.927067 0.14447 443
1.6 -2.952668 -2.871007 0.16822 443
1.7 -2.916689 -2.822419 0.18813 443
1.8 -2.887569 -2.783023 0.20152 443
1.9 -2.864703 -2.753724 0.20631 443
2.0 -2.847192 -2.734122 0.20249 443

H6 (ring)

Score for molecule: 1.070054

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.711031 0.016974 222
0.6 -2.529473 -2.503321 0.030056 222
0.7 -2.935542 -2.905345 0.057056 222
0.8 -3.134937 -3.098033 0.10247 333
0.9 -3.219318 -3.179576 0.41754 333
1.0 -3.237477 -3.186222 13.787 443
1.1 -3.217049 -3.153060 0.79932 443
1.2 -3.174998 -3.127391 0.002664 554
1.3 -3.122534 -3.046067 0.25193 443
1.4 -3.067346 -3.007506 0.072766 443
1.5 -3.014648 -2.921073 0.20679 443
1.6 -2.967691 -2.865483 0.2028 443
1.7 -2.928060 -2.809151 0.23077 443
1.8 -2.896015 -2.755625 0.27199 443
1.9 -2.870937 -2.691310 0.36037 443
2.0 -2.851786 -2.684389 0.3108 443

LiH

Score for molecule: 0.521930

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.013648 0.013194 91
0.6 -7.319319 -7.289498 0.0075053 91
0.7 -7.505052 -7.478286 0.0031057 91
0.8 -7.634167 -7.609633 0.0042575 91
0.9 -7.723424 -7.700632 0.017577 91
1.0 -7.784460 -7.762818 0.040183 91
1.1 -7.825537 -7.804369 0.077312 91
1.2 -7.852431 -7.831091 0.14022 91
1.3 -7.869140 -7.847082 0.25947 91
1.4 -7.878454 -7.855234 0.55081 91
1.5 -7.882362 -7.857613 2.1092 91
1.6 -7.882324 -7.855715 2.3235 91
1.7 -7.879434 -7.850637 0.96264 91
1.8 -7.874524 -7.843198 0.69597 91
1.9 -7.868241 -7.834013 0.59464 91
2.0 -7.861088 -7.823548 0.55123 91

BeH2

Score for molecule: 0.084894

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.644879 0.01531 184
0.6 -14.405649 -14.371495 0.015336 184
0.7 -14.871330 -14.851281 0.0057156 552
0.8 -15.172805 -15.156302 0.001403 552
0.9 -15.364151 -15.348824 0.0025255 552
1.0 -15.481741 -15.466901 0.0094359 552
1.1 -15.549638 -15.534742 0.022241 552
1.2 -15.583812 -15.568561 0.05772 552
1.3 -15.595047 -15.579245 0.54322 552
1.4 -15.590743 -15.574199 0.14075 552
1.5 -15.576051 -15.558514 0.084725 552
1.6 -15.554624 -15.535722 0.07362 552
1.7 -15.529121 -15.508279 0.074583 552
1.8 -15.501545 -15.477853 0.083044 552
1.9 -15.473451 -15.445496 0.098895 552
2.0 -15.446094 -15.410828 0.12977 552

H2O

Score for molecule: 0.808213

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.123591 0.01695 134
0.6 -74.146204 -74.130742 0.034886 533
0.7 -74.643693 -74.625207 0.072886 533
0.8 -74.883002 -74.860121 0.16756 533
0.9 -74.987693 -74.957868 0.48742 533
1.0 -75.019855 -74.977996 4.2435 533
1.1 -75.012625 -74.957958 1.0602 400
1.2 -74.985126 -74.916554 0.63306 267
1.3 -74.948779 -74.859131 0.60621 267
1.4 -74.910271 -74.794510 0.63127 267
1.5 -74.873436 -74.726820 0.68284 267
1.6 -74.840495 -74.659209 0.75037 267
1.7 -74.812706 -74.593355 0.83307 267
1.8 -74.790571 -74.527683 0.94207 267
1.9 -74.773909 -74.463915 1.0693 267
2.0 -74.761988 -74.534855 0.6999 267