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
Powell
Mapping
jordan-wigner
Score
0.13648

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.000000 70.62
H4line 0.010002 604.19
H4ring 0.038242 644.88
H6line 0.151394 791.50
H6ring 0.678449 782.06
LiH 0.020448 677.50
BeH2 0.052550 1438.00
H2O 0.140789 1025.69
all 0.136484 754.30

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 8.6497e-14 91
0.6 -1.116286 -1.116286 3.0634e-13 94
0.7 -1.136189 -1.136189 8.7498e-12 58
0.8 -1.134148 -1.134148 2.2497e-12 77
0.9 -1.120560 -1.120560 3.4475e-13 65
1.0 -1.101150 -1.101150 1.4739e-13 49
1.1 -1.079193 -1.079193 3.8209e-14 49
1.2 -1.056741 -1.056741 6.6146e-14 60
1.3 -1.035186 -1.035186 1.7395e-14 50
1.4 -1.015468 -1.015468 5.6496e-14 112
1.5 -0.998149 -0.998149 5.5848e-14 59
1.6 -0.983473 -0.983473 5.0519e-14 60
1.7 -0.971427 -0.971427 2.811e-14 101
1.8 -0.961817 -0.961817 8.2244e-15 53
1.9 -0.954339 -0.954339 4.0048e-14 74
2.0 -0.948641 -0.948641 3.4131e-14 78

H4 (line)

Score for molecule: 0.010002

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 6.9004e-05 631
0.6 -1.960194 -1.960186 0.0001633 551
0.7 -2.106997 -2.106987 0.0004509 600
0.8 -2.167561 -2.167540 0.0017505 608
0.9 -2.180317 -2.180269 0.024699 617
1.0 -2.166387 -2.166298 0.0032552 641
1.1 -2.137971 -2.137778 0.0035004 601
1.2 -2.102608 -2.102228 0.004334 574
1.3 -2.065229 -2.064523 0.0057529 619
1.4 -2.029070 -2.027852 0.0077586 636
1.5 -1.996150 -1.993981 0.01153 599
1.6 -1.967560 -1.964416 0.014562 591
1.7 -1.943692 -1.939441 0.017767 591
1.8 -1.924431 -1.919169 0.020379 584
1.9 -1.909332 -1.903330 0.021973 636
2.0 -1.897781 -1.891492 0.022089 588

H4 (ring)

Score for molecule: 0.038242

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.609996 0.00058032 708
0.6 -1.191866 -1.191632 0.00094042 722
0.7 -1.528728 -1.528345 0.0014631 671
0.8 -1.728281 -1.727696 0.0022106 667
0.9 -1.846741 -1.845897 0.0032654 682
1.0 -1.915107 -1.913938 0.0048201 716
1.1 -1.951594 -1.950023 0.007044 602
1.2 -1.967550 -1.965495 0.010193 568
1.3 -1.970378 -1.967749 0.014704 592
1.4 -1.965081 -1.961796 0.021054 652
1.5 -1.955125 -1.951062 0.030416 619
1.6 -1.942939 -1.937942 0.044398 680
1.7 -1.930208 -1.923995 0.066481 593
1.8 -1.918054 -1.910681 0.095227 634
1.9 -1.907157 -1.898524 0.13513 596
2.0 -1.897849 -1.888601 0.17394 616

H6 (line)

Score for molecule: 0.151394

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.224190 0.0059872 807
0.6 -2.796419 -2.794780 0.011988 772
0.7 -3.077995 -3.075263 0.025582 787
0.8 -3.204412 -3.200165 0.066979 812
0.9 -3.244542 -3.238158 0.46211 758
1.0 -3.236066 -3.226757 0.23109 734
1.1 -3.200684 -3.187467 0.13677 777
1.2 -3.151729 -3.133335 0.12064 807
1.3 -3.097826 -3.072693 0.12224 794
1.4 -3.044600 -3.011135 0.13131 816
1.5 -2.995565 -2.952497 0.14395 787
1.6 -2.952668 -2.899132 0.15858 745
1.7 -2.916689 -2.851645 0.17621 808
1.8 -2.887569 -2.811242 0.19337 838
1.9 -2.864703 -2.777389 0.21059 771
2.0 -2.847192 -2.750482 0.22491 851

H6 (ring)

Score for molecule: 0.678449

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.731338 0.0041459 784
0.6 -2.529473 -2.527351 0.0080582 739
0.7 -2.935542 -2.933181 0.018093 831
0.8 -3.134937 -3.132227 0.049785 779
0.9 -3.219318 -3.215173 0.19983 772
1.0 -3.237477 -3.232131 8.9726 817
1.1 -3.217049 -3.203706 0.26633 711
1.2 -3.174998 -3.162543 0.073726 756
1.3 -3.122534 -3.105960 0.075895 761
1.4 -3.067346 -3.044578 0.087667 807
1.5 -3.014648 -2.974851 0.14329 798
1.6 -2.967691 -2.918840 0.1519 805
1.7 -2.928060 -2.872143 0.15528 768
1.8 -2.896015 -2.825888 0.1823 772
1.9 -2.870937 -2.783225 0.21778 839
2.0 -2.851786 -2.748025 0.24855 774

LiH

Score for molecule: 0.020448

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.049199 0.00061016 655
0.6 -7.319319 -7.318833 5.8282e-05 686
0.7 -7.505052 -7.504696 0.00043173 634
0.8 -7.634167 -7.633838 0.00076014 657
0.9 -7.723424 -7.723095 0.0011907 665
1.0 -7.784460 -7.784125 0.001864 652
1.1 -7.825537 -7.825189 0.0029798 723
1.2 -7.852431 -7.852063 0.0049578 614
1.3 -7.869140 -7.868743 0.0089182 674
1.4 -7.878454 -7.878017 0.019049 708
1.5 -7.882362 -7.881871 0.068928 729
1.6 -7.882324 -7.881766 0.09139 694
1.7 -7.879434 -7.878785 0.03902 666
1.8 -7.874524 -7.873754 0.030568 693
1.9 -7.868241 -7.867314 0.028153 714
2.0 -7.861088 -7.859956 0.028288 676

BeH2

Score for molecule: 0.052550

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.686398 0.00039575 1497
0.6 -14.405649 -14.402579 0.00021953 1287
0.7 -14.871330 -14.868718 0.00027221 1405
0.8 -15.172805 -15.170443 0.0010558 1413
0.9 -15.364151 -15.362272 0.0040238 1429
1.0 -15.481741 -15.479795 0.0076017 1490
1.1 -15.549638 -15.547533 0.01543 1262
1.2 -15.583812 -15.581448 0.038912 1373
1.3 -15.595047 -15.592312 0.36689 1482
1.4 -15.590743 -15.587505 0.095509 1330
1.5 -15.576051 -15.572149 0.056958 1560
1.6 -15.554624 -15.549860 0.048128 1582
1.7 -15.529121 -15.523228 0.046655 1456
1.8 -15.501545 -15.494236 0.04803 1387
1.9 -15.473451 -15.464303 0.052052 1585
2.0 -15.446094 -15.434536 0.058662 1470

H2O

Score for molecule: 0.140789

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.137360 0.0025097 966
0.6 -74.146204 -74.145664 0.0051109 929
0.7 -74.643693 -74.642704 0.010662 981
0.8 -74.883002 -74.881283 0.023883 1037
0.9 -74.987693 -74.984842 0.06518 1022
1.0 -75.019855 -75.015332 0.50261 1020
1.1 -75.012625 -75.005764 0.22564 1024
1.2 -74.985126 -74.975254 0.13619 1091
1.3 -74.948779 -74.935135 0.11984 1006
1.4 -74.910271 -74.892113 0.11893 1030
1.5 -74.873436 -74.850391 0.12237 1072
1.6 -74.840495 -74.811568 0.13263 1017
1.7 -74.812706 -74.776864 0.14814 1017
1.8 -74.790571 -74.745500 0.17399 1037
1.9 -74.773909 -74.715625 0.21576 1094
2.0 -74.761988 -74.692480 0.24919 1068