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
UCCSD
Optimizer
BFGS
Mapping
jordan-wigner
Score
0.01002

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.000000 19.25
H4line 0.007082 208.00
H4ring 0.017701 192.00
H6line 0.015708 1029.00
H6ring 0.023840 763.00
LiH 0.001917 934.38
BeH2 0.010090 1679.00
H2O 0.003859 1616.38
all 0.010024 805.12

H2

Score for molecule: 0.000000

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -1.055160 1.0812e-14 20
0.6 -1.116286 -1.116286 4.5423e-13 20
0.7 -1.136189 -1.136189 9.3463e-12 20
0.8 -1.134148 -1.134148 4.0776e-12 20
0.9 -1.120560 -1.120560 6.2321e-13 20
1.0 -1.101150 -1.101150 4.0549e-09 16
1.1 -1.079193 -1.079193 6.1054e-10 16
1.2 -1.056741 -1.056741 1.1989e-12 20
1.3 -1.035186 -1.035186 1.2611e-13 20
1.4 -1.015468 -1.015468 3.1529e-13 20
1.5 -0.998149 -0.998149 7.8187e-14 20
1.6 -0.983473 -0.983473 4.7633e-14 20
1.7 -0.971427 -0.971427 8.3662e-14 20
1.8 -0.961817 -0.961817 6.3265e-14 16
1.9 -0.954339 -0.954339 3.216e-14 20
2.0 -0.948641 -0.948641 1.6595e-13 20

H4 (line)

Score for molecule: 0.007082

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.653110 4.9886e-05 256
0.6 -1.960194 -1.960188 0.00012167 224
0.7 -2.106997 -2.106988 0.00033003 208
0.8 -2.167561 -2.167546 0.0013733 240
0.9 -2.180317 -2.180280 0.018748 224
1.0 -2.166387 -2.166304 0.0035737 224
1.1 -2.137971 -2.137797 0.0033058 208
1.2 -2.102608 -2.102280 0.0037904 224
1.3 -2.065229 -2.064655 0.0046989 192
1.4 -2.029070 -2.028136 0.0059562 176
1.5 -1.996150 -1.994730 0.0075249 176
1.6 -1.967560 -1.965540 0.0093317 176
1.7 -1.943692 -1.940996 0.011246 192
1.8 -1.924431 -1.921048 0.013081 192
1.9 -1.909332 -1.905339 0.014604 192
2.0 -1.897781 -1.893344 0.015576 224

H4 (ring)

Score for molecule: 0.017701

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.610009 0.00054832 240
0.6 -1.191866 -1.191649 0.0008869 224
0.7 -1.528728 -1.528369 0.0013746 224
0.8 -1.728281 -1.727731 0.0020644 224
0.9 -1.846741 -1.845949 0.0030256 208
1.0 -1.915107 -1.914017 0.0044219 192
1.1 -1.951594 -1.950147 0.006336 192
1.2 -1.967550 -1.965692 0.0089612 192
1.3 -1.970378 -1.968073 0.012455 160
1.4 -1.965081 -1.962324 0.016941 160
1.5 -1.955125 -1.951956 0.022439 144
1.6 -1.942939 -1.939451 0.028788 160
1.7 -1.930208 -1.926540 0.03556 176
1.8 -1.918054 -1.914376 0.04203 176
1.9 -1.907157 -1.903637 0.047236 192
2.0 -1.897849 -1.894629 0.050143 208

H6 (line)

Score for molecule: 0.015708

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.225020 0.00036628 1120
0.6 -2.796419 -2.796293 0.00074146 1176
0.7 -3.077995 -3.077802 0.0015878 1008
0.8 -3.204412 -3.204138 0.0044706 1120
0.9 -3.244542 -3.244134 0.036603 1176
1.0 -3.236066 -3.235439 0.016923 1232
1.1 -3.200684 -3.199709 0.011399 1232
1.2 -3.151729 -3.150214 0.011207 1120
1.3 -3.097826 -3.095514 0.012504 952
1.4 -3.044600 -3.041200 0.014606 896
1.5 -2.995565 -2.990778 0.017283 840
1.6 -2.952668 -2.946276 0.020229 840
1.7 -2.916689 -2.908623 0.023102 840
1.8 -2.887569 -2.877962 0.025525 896
1.9 -2.864703 -2.853900 0.027132 1008
2.0 -2.847192 -2.835709 0.027645 1008

H6 (ring)

Score for molecule: 0.023840

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.732814 0.00036414 1008
0.6 -2.529473 -2.529299 0.00068912 896
0.7 -2.935542 -2.935289 0.001353 896
0.8 -3.134937 -3.134581 0.0029705 840
0.9 -3.219318 -3.218824 0.009073 728
1.0 -3.237477 -3.236788 0.096105 1008
1.1 -3.217049 -3.216072 0.015245 840
1.2 -3.174998 -3.173577 0.012092 784
1.3 -3.122534 -3.120410 0.012686 840
1.4 -3.067346 -3.064126 0.015012 728
1.5 -3.014648 -3.009739 0.019038 728
1.6 -2.967691 -2.960383 0.024609 672
1.7 -2.928060 -2.917656 0.031459 504
1.8 -2.896015 -2.881974 0.039151 560
1.9 -2.870937 -2.852945 0.047246 616
2.0 -2.851786 -2.830150 0.054342 560

LiH

Score for molecule: 0.001917

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.050163 6.1093e-05 1012
0.6 -7.319319 -7.319294 2.4919e-05 1058
0.7 -7.505052 -7.505037 8.5531e-06 1104
0.8 -7.634167 -7.634150 2.2017e-05 874
0.9 -7.723424 -7.723417 2.6216e-05 920
1.0 -7.784460 -7.784454 4.8304e-05 920
1.1 -7.825537 -7.825529 5.6844e-05 874
1.2 -7.852431 -7.852423 0.00011828 1012
1.3 -7.869140 -7.869130 7.3675e-05 920
1.4 -7.878454 -7.878443 0.00017532 874
1.5 -7.882362 -7.882351 0.00025607 874
1.6 -7.882324 -7.882301 0.028047 782
1.7 -7.879434 -7.879421 0.00042312 828
1.8 -7.874524 -7.874508 0.00058636 966
1.9 -7.868241 -7.868224 0.00034775 966
2.0 -7.861088 -7.861068 0.00038884 966

BeH2

Score for molecule: 0.010090

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.689351 0.00012366 1564
0.6 -14.405649 -14.405178 8.1361e-05 1748
0.7 -14.871330 -14.870960 5.9216e-06 1840
0.8 -15.172805 -15.172489 0.00013659 1472
0.9 -15.364151 -15.363871 0.00040786 1564
1.0 -15.481741 -15.481475 0.00095478 1656
1.1 -15.549638 -15.549322 0.0012634 1380
1.2 -15.583812 -15.583506 0.0059325 1656
1.3 -15.595047 -15.594685 0.062012 1656
1.4 -15.590743 -15.590289 0.017875 1656
1.5 -15.576051 -15.575474 0.010581 1656
1.6 -15.554624 -15.553856 0.0096837 1564
1.7 -15.529121 -15.528076 0.010158 1840
1.8 -15.501545 -15.500091 0.01153 1840
1.9 -15.473451 -15.471402 0.013755 1840
2.0 -15.446094 -15.443194 0.016931 1932

H2O

Score for molecule: 0.003859

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.137505 2.1967e-05 804
0.6 -74.146204 -74.146108 9.6548e-05 1340
0.7 -74.643693 -74.643527 3.6606e-05 1474
0.8 -74.883002 -74.882878 0.00040856 1273
0.9 -74.987693 -74.987550 0.0011422 1273
1.0 -75.019855 -75.019647 0.028571 1474
1.1 -75.012625 -75.012340 0.012742 1340
1.2 -74.985126 -74.984776 0.0047754 1340
1.3 -74.948779 -74.948330 0.0037295 1541
1.4 -74.910271 -74.909918 0.0015629 1608
1.5 -74.873436 -74.873190 0.00044365 1809
1.6 -74.840495 -74.840260 0.00030245 1809
1.7 -74.812706 -74.812500 0.00011922 1809
1.8 -74.790571 -74.790278 0.00048918 2144
1.9 -74.773909 -74.773192 0.0021735 2278
2.0 -74.761988 -74.760481 0.0051294 2546