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
UCCSD
Optimizer
sequential minimal optimization
Mapping
bravyi-kitaev
Score
0.41940

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.000000 11.00
H4line 0.642505 103.75
H4ring 0.776810 103.75
H6line 0.625042 360.50
H6ring 0.434304 353.62
LiH 0.144370 272.00
BeH2 0.306155 552.00
H2O 0.426017 391.69
all 0.419400 268.54

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 1.6218e-14 11
0.6 -1.116286 -1.116286 4.2254e-14 11
0.7 -1.136189 -1.136189 3.7783e-12 11
0.8 -1.134148 -1.134148 5.6243e-13 11
0.9 -1.120560 -1.120560 2.6519e-14 11
1.0 -1.101150 -1.101150 2.4565e-14 11
1.1 -1.079193 -1.079193 3.0567e-14 11
1.2 -1.056741 -1.056741 8.2682e-15 11
1.3 -1.035186 -1.035186 2.6092e-14 11
1.4 -1.015468 -1.015468 1.8225e-15 11
1.5 -0.998149 -0.998149 2.7126e-14 11
1.6 -0.983473 -0.983473 8.6605e-15 11
1.7 -0.971427 -0.971427 6.693e-15 11
1.8 -0.961817 -0.961817 1.5816e-14 11
1.9 -0.954339 -0.954339 4.2475e-15 11
2.0 -0.948641 -0.948641 8.2385e-15 11

H4 (line)

Score for molecule: 0.642505

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.645565 0.031394 89
0.6 -1.960194 -1.949803 0.06227 89
0.7 -2.106997 -2.092893 0.13611 89
0.8 -2.167561 -2.148699 0.40532 89
0.9 -2.180317 -2.155420 4.1669 89
1.0 -2.166387 -2.133893 0.59397 89
1.1 -2.137971 -2.095989 0.42017 89
1.2 -2.102608 -2.048946 0.37939 89
1.3 -2.065229 -1.997467 0.37868 89
1.4 -2.029070 -1.944709 0.39787 89
1.5 -1.996150 -1.892802 0.42982 89
1.6 -1.967560 -1.843166 0.47094 89
1.7 -1.943692 -1.796434 0.52003 148
1.8 -1.924431 -1.753502 0.57335 148
1.9 -1.909332 -1.714605 0.62918 148
2.0 -1.897781 -1.680097 0.68467 148

H4 (ring)

Score for molecule: 0.776810

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.578193 0.027954 89
0.6 -1.191866 -1.152152 0.040853 89
0.7 -1.528728 -1.480584 0.057469 89
0.8 -1.728281 -1.671299 0.079158 89
0.9 -1.846741 -1.780464 0.10812 89
1.0 -1.915107 -1.838866 0.14737 89
1.1 -1.951594 -1.864519 0.20087 89
1.2 -1.967550 -1.868661 0.27385 89
1.3 -1.970378 -1.858671 0.37355 89
1.4 -1.965081 -1.839583 0.51008 89
1.5 -1.955125 -1.814951 0.69726 89
1.6 -1.942939 -1.787328 0.95362 89
1.7 -1.930208 -1.751131 1.3952 148
1.8 -1.918054 -1.724203 1.8587 148
1.9 -1.907157 -1.698796 2.4625 148
2.0 -1.897849 -1.674764 3.2424 148

H6 (line)

Score for molecule: 0.625042

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.206418 0.035633 333
0.6 -2.796419 -2.771756 0.067629 443
0.7 -3.077995 -3.045968 0.13717 443
0.8 -3.204412 -3.163446 0.3395 443
0.9 -3.244542 -3.192647 2.2716 333
1.0 -3.236066 -3.170707 1.043 333
1.1 -3.200684 -3.118725 0.59435 333
1.2 -3.151729 -3.049477 0.5009 333
1.3 -3.097826 -2.971183 0.48328 333
1.4 -3.044600 -2.889304 0.49783 333
1.5 -2.995565 -2.807502 0.53121 333
1.6 -2.952668 -2.728229 0.57754 333
1.7 -2.916689 -2.653118 0.63328 333
1.8 -2.887569 -2.583234 0.69557 333
1.9 -2.864703 -2.519225 0.76177 333
2.0 -2.847192 -2.461005 0.83041 443

H6 (ring)

Score for molecule: 0.434304

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.714801 0.016155 333
0.6 -2.529473 -2.507945 0.029521 333
0.7 -2.935542 -2.910146 0.056386 333
0.8 -3.134937 -3.105457 0.12602 333
0.9 -3.219318 -3.183162 0.34068 333
1.0 -3.237477 -3.195444 1.461 333
1.1 -3.217049 -3.165594 0.43556 333
1.2 -3.174998 -3.106983 0.40759 333
1.3 -3.122534 -3.042326 0.32782 333
1.4 -3.067346 -2.960406 0.37852 333
1.5 -3.014648 -2.883742 0.39654 333
1.6 -2.967691 -2.801662 0.45764 333
1.7 -2.928060 -2.720976 0.53165 333
1.8 -2.896015 -2.650529 0.59417 443
1.9 -2.870937 -2.597447 0.62989 443
2.0 -2.851786 -2.516104 0.75977 443

LiH

Score for molecule: 0.144370

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.047016 0.0011321 272
0.6 -7.319319 -7.316480 0.0023296 272
0.7 -7.505052 -7.502138 0.0032778 272
0.8 -7.634167 -7.631184 0.0047002 272
0.9 -7.723424 -7.720440 0.0073314 272
1.0 -7.784460 -7.781487 0.011991 272
1.1 -7.825537 -7.822532 0.020032 272
1.2 -7.852431 -7.849324 0.034436 272
1.3 -7.869140 -7.865850 0.063268 272
1.4 -7.878454 -7.874892 0.13696 272
1.5 -7.882362 -7.878428 0.54335 272
1.6 -7.882324 -7.877899 0.62603 272
1.7 -7.879434 -7.874374 0.27287 272
1.8 -7.874524 -7.868656 0.20834 272
1.9 -7.868241 -7.861352 0.18849 272
2.0 -7.861088 -7.852918 0.1854 272

BeH2

Score for molecule: 0.306155

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.679703 0.0031418 552
0.6 -14.405649 -14.395951 0.0055027 552
0.7 -14.871330 -14.862210 0.0098413 552
0.8 -15.172805 -15.163955 0.017502 552
0.9 -15.364151 -15.355011 0.03074 552
1.0 -15.481741 -15.471759 0.055169 552
1.1 -15.549638 -15.538254 0.10655 552
1.2 -15.583812 -15.570494 0.25586 552
1.3 -15.595047 -15.579263 2.3035 552
1.4 -15.590743 -15.571927 0.57117 552
1.5 -15.576051 -15.553576 0.32463 552
1.6 -15.554624 -15.527784 0.26082 552
1.7 -15.529121 -15.497127 0.23819 552
1.8 -15.501545 -15.463516 0.2325 552
1.9 -15.473451 -15.428423 0.23633 552
2.0 -15.446094 -15.393006 0.24702 552

H2O

Score for molecule: 0.426017

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -73.133716 0.013586 267
0.6 -74.146204 -74.139558 0.026145 267
0.7 -74.643693 -74.633489 0.0512 267
0.8 -74.883002 -74.868211 0.10682 400
0.9 -74.987693 -74.967105 0.26939 400
1.0 -75.019855 -74.992194 1.9103 400
1.1 -75.012625 -74.976655 0.78739 400
1.2 -74.985126 -74.939688 0.44612 400
1.3 -74.948779 -74.892763 0.36787 400
1.4 -74.910271 -74.842596 0.34519 400
1.5 -74.873436 -74.793042 0.34522 400
1.6 -74.840495 -74.746464 0.35778 400
1.7 -74.812706 -74.704392 0.37864 400
1.8 -74.790571 -74.667796 0.40504 400
1.9 -74.773909 -74.636427 0.43727 533
2.0 -74.761988 -74.585377 0.56831 533