Competition
Calculating potential energy surface of ground states of small molecules (GS-PES)
Record Detail

← Back to competition

Overview

Author
QunaSys
Date
20190724
Case
1 (Expectation value)
Method
Ansatz
HardwareEfficient, depth=5
Optimizer
BFGS
Mapping
jordan-wigner
Score
0.70661

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.059953 3006.25
H4line 0.705881 6602.75
H4ring 0.522025 6290.38
H6line 0.684795 13879.12
H6ring 1.517532 12382.62
LiH 0.409202 8933.38
BeH2 0.480802 11506.88
H2O 1.272664 9923.75
all 0.706607 9065.64

H2

Score for molecule: 0.059953

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.055147 0.00011677 2250
0.6 -1.116286 -1.116259 0.0011322 3600
0.7 -1.136189 -1.136189 0.0025214 2500
0.8 -1.134148 -1.134143 0.00043419 2350
0.9 -1.120560 -1.120547 0.00062061 2350
1.0 -1.101150 -1.101149 3.5809e-05 3250
1.1 -1.079193 -1.079191 2.2932e-05 3550
1.2 -1.056741 -1.056739 1.3849e-05 2400
1.3 -1.035186 -1.035178 4.8908e-05 2900
1.4 -1.015468 -1.015467 1.0601e-05 5850
1.5 -0.998149 -0.890582 0.77298 1400
1.6 -0.983473 -0.983470 9.1828e-07 2700
1.7 -0.971427 -0.971421 1.6621e-05 3950
1.8 -0.961817 -0.961817 1.5399e-05 3750
1.9 -0.954339 -0.921168 0.18128 2100
2.0 -0.948641 -0.948638 2.8702e-06 3200

H4 (line)

Score for molecule: 0.705881

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.639964 0.07897 8232
0.6 -1.960194 -1.943120 0.17124 5292
0.7 -2.106997 -2.085060 0.44707 7938
0.8 -2.167561 -2.121421 0.66909 4116
0.9 -2.180317 -2.124250 6.6991 4900
1.0 -2.166387 -2.122487 0.77211 6958
1.1 -2.137971 -2.083277 0.0025199 9408
1.2 -2.102608 -2.034779 0.16725 7938
1.3 -2.065229 -1.981793 0.2484 6076
1.4 -2.029070 -1.927306 0.31013 9408
1.5 -1.996150 -1.877891 0.34422 12348
1.6 -1.967560 -1.768743 0.67631 3920
1.7 -1.943692 -1.795655 0.39371 4900
1.8 -1.924431 -1.815335 0.21203 5782
1.9 -1.909332 -1.829669 0.091683 5194
2.0 -1.897781 -1.840075 0.010275 3234

H4 (ring)

Score for molecule: 0.522025

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.628459 0.046794 6370
0.6 -1.191866 -1.203115 0.077418 14602
0.7 -1.528728 -1.518226 0.090905 4704
0.8 -1.728281 -1.703451 0.12235 4606
0.9 -1.846741 -1.807517 0.15725 4704
1.0 -1.915107 -1.861249 0.21652 4312
1.1 -1.951594 -1.882623 0.28723 4802
1.2 -1.967550 -1.882858 0.38165 4312
1.3 -1.970378 -1.895831 0.28872 13916
1.4 -1.965081 -1.846628 0.68211 4508
1.5 -1.955125 -1.818475 0.91887 6860
1.6 -1.942939 -1.792292 1.1887 8134
1.7 -1.930208 -1.777616 1.4006 5586
1.8 -1.918054 -1.801558 1.122 4508
1.9 -1.907157 -1.819308 0.8368 4606
2.0 -1.897849 -1.832381 0.53448 4116

H6 (line)

Score for molecule: 0.684795

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.197642 0.041984 17082
0.6 -2.796419 -2.761491 0.078737 12994
0.7 -3.077995 -3.036477 0.17151 20586
0.8 -3.204412 -3.150105 0.38568 11534
0.9 -3.244542 -3.177777 2.5499 11096
1.0 -3.236066 -3.154166 1.173 11680
1.1 -3.200684 -3.100468 0.6606 12556
1.2 -3.151729 -2.884466 2.0905 7300
1.3 -3.097826 -2.948749 0.53173 8468
1.4 -3.044600 -2.864389 0.5458 14892
1.5 -2.995565 -2.708314 0.86643 52414
1.6 -2.952668 -2.697329 0.63088 9490
1.7 -2.916689 -2.602333 0.74119 8322
1.8 -2.887569 -2.714051 0.28796 6716
1.9 -2.864703 -2.738152 0.14749 6570
2.0 -2.847192 -2.755605 0.053329 10366

H6 (ring)

Score for molecule: 1.517532

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.699689 0.02626 12556
0.6 -2.529473 -2.490210 0.047289 11242
0.7 -2.935542 -2.890574 0.09195 12264
0.8 -3.134937 -3.084250 0.21465 9198
0.9 -3.219318 -3.158870 0.66763 8030
1.0 -3.237477 -3.169690 17.961 13286
1.1 -3.217049 -3.127645 0.80408 9636
1.2 -3.174998 -3.062689 0.63026 7300
1.3 -3.122534 -3.007882 0.36361 10658
1.4 -3.067346 -2.921701 0.42773 11242
1.5 -3.014648 -2.734624 0.92902 47012
1.6 -2.967691 -2.742639 0.56393 10804
1.7 -2.928060 -2.573134 0.91113 7884
1.8 -2.896015 -2.698616 0.36473 9782
1.9 -2.870937 -2.726755 0.19472 8760
2.0 -2.851786 -2.747282 0.082254 8468

LiH

Score for molecule: 0.409202

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.028363 0.002621 16206
0.6 -7.319319 -7.299629 1.7118e-05 13578
0.7 -7.505052 -7.485909 0.0014235 8614
0.8 -7.634167 -7.615754 0.0050948 5694
0.9 -7.723424 -7.705693 0.012232 9052
1.0 -7.784460 -7.767392 0.02657 7008
1.1 -7.825537 -7.808724 0.050098 6862
1.2 -7.852431 -7.835609 0.094233 8030
1.3 -7.869140 -7.851927 0.18111 6132
1.4 -7.878454 -7.860535 0.40895 12994
1.5 -7.882362 -7.863325 1.6067 8468
1.6 -7.882324 -7.861831 1.8577 9636
1.7 -7.879434 -7.857258 0.74971 7008
1.8 -7.874524 -7.850275 0.5546 8322
1.9 -7.868241 -7.841171 0.50886 8760
2.0 -7.861088 -7.830845 0.48731 6570

BeH2

Score for molecule: 0.480802

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.657178 0.00090116 20570
0.6 -14.405649 -14.377978 0.0057397 15640
0.7 -14.871330 -14.841461 0.006396 7310
0.8 -15.172805 -15.150644 0.029207 14960
0.9 -15.364151 -15.338399 0.037851 13940
1.0 -15.481741 -15.455652 0.074093 8500
1.1 -15.549638 -15.521979 0.14997 8160
1.2 -15.583812 -15.553666 0.38073 8160
1.3 -15.595047 -15.561331 3.9219 10030
1.4 -15.590743 -15.552374 0.85948 9010
1.5 -15.576051 -15.532141 0.49029 8330
1.6 -15.554624 -15.504019 0.39646 8670
1.7 -15.529121 -15.470523 0.36445 13090
1.8 -15.501545 -15.433572 0.35724 8160
1.9 -15.473451 -15.394510 0.36489 14620
2.0 -15.446094 -15.373830 0.25319 14960

H2O

Score for molecule: 1.272664

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.124687 0.024277 6460
0.6 -74.146204 -74.127635 0.045854 7820
0.7 -74.643693 -74.618551 0.088914 8840
0.8 -74.883002 -74.850081 0.18686 7140
0.9 -74.987693 -74.944869 0.47841 9180
1.0 -75.019855 -74.964513 3.4365 11730
1.1 -75.012625 -74.941618 1.504 8840
1.2 -74.985126 -74.673230 7.0934 13600
1.3 -74.948779 -74.665474 3.1179 9690
1.4 -74.910271 -74.673577 1.6103 10030
1.5 -74.873436 -74.647506 1.1348 16150
1.6 -74.840495 -74.658878 0.68177 6970
1.7 -74.812706 -74.594693 0.76561 10880
1.8 -74.790571 -74.699591 0.14031 8840
1.9 -74.773909 -74.711231 0.016217 11560
2.0 -74.761988 -74.713042 0.037584 11050