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
bravyi-kitaev
Score
0.42344

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.000000 64.56
H4line 0.638672 598.75
H4ring 0.758955 589.06
H6line 0.641348 608.75
H6ring 0.431556 612.19
LiH 0.146347 562.44
BeH2 0.311428 1055.81
H2O 0.459211 768.81
all 0.423440 607.55

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 4.5952e-14 73
0.6 -1.116286 -1.116286 1.0563e-13 53
0.7 -1.136189 -1.136189 3.5795e-12 50
0.8 -1.134148 -1.134148 7.0303e-14 56
0.9 -1.120560 -1.120560 9.2818e-14 74
1.0 -1.101150 -1.101150 3.6848e-14 51
1.1 -1.079193 -1.079193 3.4388e-14 58
1.2 -1.056741 -1.056741 1.378e-14 45
1.3 -1.035186 -1.035186 4.3487e-15 57
1.4 -1.015468 -1.015468 1.8225e-14 57
1.5 -0.998149 -0.998149 1.5956e-15 52
1.6 -0.983473 -0.983473 2.1651e-15 48
1.7 -0.971427 -0.971427 1.2717e-14 81
1.8 -0.961817 -0.961817 6.3265e-15 97
1.9 -0.954339 -0.954339 4.2475e-15 88
2.0 -0.948641 -0.948641 5.8846e-16 93

H4 (line)

Score for molecule: 0.638672

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.645573 0.031294 642
0.6 -1.960194 -1.949818 0.062062 683
0.7 -2.106997 -2.092919 0.13564 604
0.8 -2.167561 -2.148740 0.40385 614
0.9 -2.180317 -2.155484 4.1511 563
1.0 -2.166387 -2.133987 0.59161 661
1.1 -2.137971 -2.096124 0.41843 517
1.2 -2.102608 -2.049137 0.37771 562
1.3 -2.065229 -1.997734 0.37689 594
1.4 -2.029070 -1.945077 0.39585 675
1.5 -1.996150 -1.893299 0.42745 615
1.6 -1.967560 -1.843824 0.46814 568
1.7 -1.943692 -1.797582 0.51543 551
1.8 -1.924431 -1.755158 0.56712 565
1.9 -1.909332 -1.716879 0.62102 554
2.0 -1.897781 -1.682850 0.67515 612

H4 (ring)

Score for molecule: 0.758955

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.579187 0.026743 573
0.6 -1.191866 -1.153454 0.039038 600
0.7 -1.528728 -1.482250 0.054885 652
0.8 -1.728281 -1.673363 0.075599 584
0.9 -1.846741 -1.782946 0.10332 624
1.0 -1.915107 -1.841783 0.14095 561
1.1 -1.951594 -1.867880 0.19239 573
1.2 -1.967550 -1.872444 0.26294 623
1.3 -1.970378 -1.861660 0.36946 505
1.4 -1.965081 -1.843902 0.4943 546
1.5 -1.955125 -1.819221 0.68044 644
1.6 -1.942939 -1.791228 0.93857 578
1.7 -1.930208 -1.761689 1.2952 602
1.8 -1.918054 -1.731979 1.7816 539
1.9 -1.907157 -1.703136 2.4305 541
2.0 -1.897849 -1.676536 3.2574 680

H6 (line)

Score for molecule: 0.641348

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.206273 0.036429 631
0.6 -2.796419 -2.771501 0.06919 636
0.7 -3.077995 -3.045554 0.1404 611
0.8 -3.204412 -3.162837 0.34788 620
0.9 -3.244542 -3.191765 2.325 601
1.0 -3.236066 -3.169527 1.0657 633
1.1 -3.200684 -3.117146 0.60809 601
1.2 -3.151729 -3.047382 0.51298 592
1.3 -3.097826 -2.968454 0.49524 605
1.4 -3.044600 -2.885795 0.51051 607
1.5 -2.995565 -2.803099 0.54497 599
1.6 -2.952668 -2.722716 0.59308 598
1.7 -2.916689 -2.646263 0.6512 595
1.8 -2.887569 -2.574755 0.71656 599
1.9 -2.864703 -2.508907 0.78633 609
2.0 -2.847192 -2.449047 0.858 603

H6 (ring)

Score for molecule: 0.431556

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.714742 0.016481 625
0.6 -2.529473 -2.507843 0.030153 606
0.7 -2.935542 -2.909974 0.057639 650
0.8 -3.134937 -3.105187 0.12874 612
0.9 -3.219318 -3.182772 0.34935 635
1.0 -3.237477 -3.194834 1.2429 611
1.1 -3.217049 -3.164763 0.44913 600
1.2 -3.174998 -3.105830 0.4172 605
1.3 -3.122534 -3.040621 0.33784 609
1.4 -3.067346 -2.958223 0.3881 613
1.5 -3.014648 -2.880570 0.40829 596
1.6 -2.967691 -2.797385 0.47144 610
1.7 -2.928060 -2.715646 0.54708 601
1.8 -2.896015 -2.643411 0.61338 600
1.9 -2.870937 -2.586646 0.65783 607
2.0 -2.851786 -2.504152 0.78931 615

LiH

Score for molecule: 0.146347

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.046667 0.00080026 575
0.6 -7.319319 -7.316284 0.0021113 579
0.7 -7.505052 -7.502004 0.0031137 565
0.8 -7.634167 -7.631082 0.0045825 588
0.9 -7.723424 -7.720361 0.007292 553
1.0 -7.784460 -7.781419 0.012032 576
1.1 -7.825537 -7.822468 0.020196 563
1.2 -7.852431 -7.849262 0.034811 560
1.3 -7.869140 -7.865788 0.064065 546
1.4 -7.878454 -7.874828 0.13884 558
1.5 -7.882362 -7.878358 0.55123 570
1.6 -7.882324 -7.877822 0.63549 556
1.7 -7.879434 -7.874289 0.27651 554
1.8 -7.874524 -7.868561 0.21108 542
1.9 -7.868241 -7.861240 0.19119 559
2.0 -7.861088 -7.852784 0.18821 555

BeH2

Score for molecule: 0.311428

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.678884 0.0027981 1092
0.6 -14.405649 -14.395243 0.005045 1102
0.7 -14.871330 -14.861617 0.0092481 1067
0.8 -15.172805 -15.163447 0.016687 1089
0.9 -15.364151 -15.354946 0.031166 1066
1.0 -15.481741 -15.471680 0.055913 1061
1.1 -15.549638 -15.538156 0.108 1049
1.2 -15.583812 -15.570371 0.25946 1056
1.3 -15.595047 -15.579106 2.3382 1029
1.4 -15.590743 -15.571722 0.58031 1043
1.5 -15.576051 -15.553300 0.33047 1041
1.6 -15.554624 -15.527415 0.26588 1053
1.7 -15.529121 -15.496644 0.24302 1035
1.8 -15.501545 -15.462839 0.23797 1036
1.9 -15.473451 -15.427537 0.24227 1028
2.0 -15.446094 -15.391443 0.25641 1046

H2O

Score for molecule: 0.459211

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.133693 0.013786 815
0.6 -74.146204 -74.139518 0.026557 793
0.7 -74.643693 -74.633420 0.052077 800
0.8 -74.883002 -74.868092 0.10886 769
0.9 -74.987693 -74.966897 0.27518 767
1.0 -75.019855 -74.991838 1.9557 781
1.1 -75.012625 -74.976071 0.80991 768
1.2 -74.985126 -74.938726 0.46184 758
1.3 -74.948779 -74.891115 0.38519 773
1.4 -74.910271 -74.839771 0.36713 750
1.5 -74.873436 -74.788486 0.37342 749
1.6 -74.840495 -74.738747 0.39836 763
1.7 -74.812706 -74.691759 0.43741 748
1.8 -74.790571 -74.647312 0.49227 771
1.9 -74.773909 -74.603892 0.56742 762
2.0 -74.761988 -74.571011 0.62227 734