Competition
Calculating excitation gaps of small molecules (ES-Gap)
Record Detail

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Overview

Author
QunaSys
Date
20190730
Case
1 (Expectation value)
Method
Algorithm
SSVQE
Ansatz
UCCSD
Optimizer
sequential minimal optimization
Mapping
jordan-wigner
Comment
SSVQE with weights $w_0=4, w_1=1$ is used. Initial states are taken as the CIS (configuration interaction singles) states.
Score
1.57773

Data

Summary

Molecule Mean score Mean # of func. eval.
H2line 0.110009 50.562500
H4line 2.394263 237.812500
H4ring 2.064563 212.187500
H6line 2.397002 941.375000
H6ring 3.185085 1384.062500
LiH 0.573713 1316.562500
BeH2 0.447586 2723.125000
H2O 1.449614 2552.937500
all 1.577729 1177.328125

H2

Score for molecule: 0.110009

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Exact ES energy [Ha] Predicted ES energy [Ha] Score for each bond length # of function evaluation
0.5 -1.055160 -0.998072 0.267000 0.267000 0.043178 11
0.6 -1.116286 -1.034383 0.036501 0.036501 0.071048 11
0.7 -1.136189 -1.109633 -0.120452 -0.120452 0.026145 11
0.8 -1.134148 -1.076432 -0.227924 -0.227926 0.06369 11
0.9 -1.120560 -1.063551 -0.301706 -0.301706 0.069621 11
1.0 -1.101150 -0.961792 -0.352291 -0.352292 0.1861 11
1.1 -1.079193 -1.016163 -0.386515 -0.386529 0.091014 11
1.2 -1.056741 -0.972300 -0.408860 -0.408861 0.13034 11
1.3 -1.035186 -0.946597 -0.422402 -0.422439 0.14463 11
1.4 -1.015468 -0.919340 -0.429384 -0.429393 0.16403 11
1.5 -0.998149 -0.885215 -0.431513 -0.431607 0.19947 11
1.6 -0.983473 -0.846454 -0.430109 -0.430218 0.24781 11
1.7 -0.971427 -0.798723 -0.426192 -0.426211 0.31679 11
1.8 -0.961817 -0.938066 -0.420541 -0.399024 0.0041287 168
1.9 -0.954339 -0.936321 -0.413749 -0.396425 0.0012846 249
2.0 -0.948641 -0.934917 -0.406260 -0.393013 0.00087824 249

H4 (line)

Score for molecule: 2.394263

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Exact ES energy [Ha] Predicted ES energy [Ha] Score for each bond length # of function evaluation
0.5 -1.653117 -1.646357 -0.622827 -0.618560 0.0024198 383
0.6 -1.960194 -1.454246 -1.096479 -0.978958 0.44972 59
0.7 -2.106997 -2.044764 -1.365653 -1.335360 0.043084 59
0.8 -2.167561 -1.909068 -1.514584 -1.462980 0.31684 59
0.9 -2.180317 -2.027923 -1.590935 -1.475193 0.062187 59
1.0 -2.166387 -1.783128 -1.649658 -1.550210 0.54925 118
1.1 -2.137971 -2.021549 -1.712390 -1.587208 0.020585 118
1.2 -2.102608 -2.072438 -1.755108 -1.552275 0.49687 678
1.3 -2.065229 -2.011346 -1.784935 -1.536868 0.69278 118
1.4 -2.029070 -1.969965 -1.806226 -1.502595 1.0973 413
1.5 -1.996150 -1.894678 -1.821715 -1.463282 1.4731 59
1.6 -1.967560 -1.852803 -1.833158 -1.376703 2.5423 354
1.7 -1.943692 -1.859714 -1.841705 -1.410301 3.4066 207
1.8 -1.924431 -1.826794 -1.848128 -1.380401 4.8503 207
1.9 -1.909332 -1.841082 -1.852960 -1.257737 9.3481 354
2.0 -1.897781 -1.820353 -1.856584 -1.245384 12.957 560

H4 (ring)

Score for molecule: 2.064563

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Exact ES energy [Ha] Predicted ES energy [Ha] Score for each bond length # of function evaluation
0.5 -0.610130 -0.572452 -0.516291 -0.475206 0.036304 207
0.6 -1.191866 -1.083438 -1.074424 -1.049566 0.71158 589
0.7 -1.528728 -1.505005 -1.394620 -1.384672 0.10273 148
0.8 -1.728281 -1.703925 -1.586733 -1.559186 0.02255 324
0.9 -1.846741 -1.820193 -1.699536 -1.654305 0.12692 354
1.0 -1.915107 -1.884916 -1.764318 -1.700098 0.22568 148
1.1 -1.951594 -1.922175 -1.799889 -1.709376 0.40271 177
1.2 -1.967550 -1.935963 -1.818375 -1.697461 0.59881 177
1.3 -1.970378 -1.937936 -1.827838 -1.671124 0.87184 148
1.4 -1.965081 -1.928809 -1.833411 -1.633138 1.2455 118
1.5 -1.955125 -1.907190 -1.837877 -1.609357 1.5402 118
1.6 -1.942939 -1.909985 -1.842283 -1.560339 2.4737 118
1.7 -1.930208 -1.850956 -1.846685 -1.546834 2.6412 207
1.8 -1.918054 -1.900090 -1.850812 -1.369888 6.885 207
1.9 -1.907157 -1.808845 -1.854423 -1.456751 5.6768 207
2.0 -1.897849 -1.813507 -1.857411 -1.390056 9.4714 148

H6 (line)

Score for molecule: 2.397002

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Exact ES energy [Ha] Predicted ES energy [Ha] Score for each bond length # of function evaluation
0.5 -2.225106 -2.207687 -1.370202 -1.319502 0.038929 997
0.6 -2.796419 -2.695320 -2.092813 -1.967703 0.034125 4096
0.7 -3.077995 -3.047578 -2.480042 -2.439979 0.016131 665
0.8 -3.204412 -3.153780 -2.679755 -2.566759 0.11887 775
0.9 -3.244542 -3.162495 -2.770171 -2.656792 0.066049 886
1.0 -3.236066 -3.160556 -2.845129 -2.744481 0.064301 665
1.1 -3.200684 -3.098839 -2.880194 -2.685144 0.29082 886
1.2 -3.151729 -3.082060 -2.890590 -2.658969 0.62017 886
1.3 -3.097826 -2.823781 -2.887273 -2.611147 0.0098865 554
1.4 -3.044600 -2.876924 -2.877099 -2.572126 0.81967 554
1.5 -2.995565 -2.798417 -2.864310 -2.486515 1.3763 554
1.6 -2.952668 -2.763529 -2.851423 -2.319006 3.3905 554
1.7 -2.916689 -2.773775 -2.839788 -2.331964 4.7452 443
1.8 -2.887569 -2.687275 -2.829994 -2.316037 5.4478 1439
1.9 -2.864703 -2.675099 -2.822145 -2.208240 9.97 554
2.0 -2.847192 -2.546774 -2.816081 -2.162765 11.343 554

H6 (ring)

Score for molecule: 3.185085

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Exact ES energy [Ha] Predicted ES energy [Ha] Score for each bond length # of function evaluation
0.5 -1.732928 -1.630447 -0.347911 1.158254 1.0135 4096
0.6 -2.529473 -2.484362 -1.444157 -1.162999 0.21749 997
0.7 -2.935542 -2.676283 -2.068995 -0.586535 1.4116 1439
0.8 -3.134937 -2.861799 -2.434334 -1.438205 1.032 1218
0.9 -3.219318 -2.988468 -2.648379 -2.101701 0.55317 775
1.0 -3.237477 -3.196281 -2.771400 -2.242423 1.0466 886
1.1 -3.217049 -2.984005 -2.838464 -1.899479 1.8647 4096
1.2 -3.174998 -3.092657 -2.870746 -2.517835 0.88929 997
1.3 -3.122534 -2.923087 -2.881621 -2.279260 1.6725 997
1.4 -3.067346 -3.001288 -2.879867 -2.448472 1.9487 997
1.5 -3.014648 -2.879522 -2.871343 -2.381582 2.4747 775
1.6 -2.967691 -2.799068 -2.859930 -2.391615 2.7811 1439
1.7 -2.928060 -2.674082 -2.848091 -2.170621 5.2957 443
1.8 -2.896015 -2.659141 -2.837244 -2.152944 7.6131 997
1.9 -2.870937 -2.610562 -2.828055 -2.124901 10.325 886
2.0 -2.851786 -2.546604 -2.820683 -2.178903 10.822 1107

LiH

Score for molecule: 0.573713

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Exact ES energy [Ha] Predicted ES energy [Ha] Score for each bond length # of function evaluation
0.5 -7.050225 -7.023735 -6.990633 -6.958920 0.087644 1085
0.6 -7.319319 -7.295279 -7.238552 -7.212557 0.024206 995
0.7 -7.505052 -7.491239 -7.402653 -7.368422 0.1994 995
0.8 -7.634167 -7.612985 -7.514699 -7.440592 0.44301 1718
0.9 -7.723424 -7.637407 -7.591579 -7.503402 0.01639 904
1.0 -7.784460 -7.779419 -7.644499 -7.554249 0.6088 995
1.1 -7.825537 -7.819600 -7.681108 -7.619339 0.38657 1266
1.2 -7.852431 -7.848040 -7.706531 -7.678106 0.16473 904
1.3 -7.869140 -7.727560 -7.724156 -7.114311 3.2298 904
1.4 -7.878454 -7.873470 -7.736236 -7.662956 0.48022 1175
1.5 -7.882362 -7.853161 -7.744300 -7.650837 0.46545 1356
1.6 -7.882324 -7.741020 -7.749415 -7.800136 1.4448 1175
1.7 -7.879434 -7.793400 -7.752348 -7.708552 0.33236 1446
1.8 -7.874524 -7.850219 -7.753661 -7.649942 0.65707 1356
1.9 -7.868241 -7.859243 -7.753774 -7.698757 0.40203 1266
2.0 -7.861088 -7.849533 -7.752995 -7.715824 0.23699 3525

BeH2

Score for molecule: 0.447586

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Exact ES energy [Ha] Predicted ES energy [Ha] Score for each bond length # of function evaluation
0.5 -13.689960 -13.635991 -13.380043 -13.053903 0.8782 4228
0.6 -14.405649 -13.496130 -14.095460 -13.065480 0.38835 736
0.7 -14.871330 -14.823993 -14.559923 -14.462991 0.15926 2390
0.8 -15.172805 -14.896926 -14.861490 -14.556817 0.092489 4228
0.9 -15.364151 -15.343059 -15.055753 -14.950146 0.27405 1655
1.0 -15.481741 -15.399514 -15.179340 -14.992235 0.34681 2022
1.1 -15.549638 -15.202235 -15.255934 -14.846746 0.21036 1471
1.2 -15.583812 -15.432227 -15.300966 -14.737331 1.4568 2022
1.3 -15.595047 -15.376982 -15.324723 -14.966171 0.5197 4228
1.4 -15.590743 -15.552058 -15.334210 -15.239962 0.21659 2022
1.5 -15.576051 -15.482266 -15.334269 -15.108843 0.54446 4228
1.6 -15.554624 -15.515304 -15.328291 -15.168498 0.53228 3309
1.7 -15.529121 -15.492383 -15.318687 -15.200901 0.38514 2758
1.8 -15.501545 -15.399192 -15.307190 -15.122770 0.42225 2758
1.9 -15.473451 -15.405664 -15.295051 -15.173099 0.30362 2390
2.0 -15.446094 -15.401770 -15.283153 -15.168601 0.431 3125

H2O

Score for molecule: 1.449614

Bond length [A] Exact GS energy [Ha] Predicted GS energy [Ha] Exact ES energy [Ha] Predicted ES energy [Ha] Score for each bond length # of function evaluation
0.5 -73.137644 -72.661177 -72.085718 -70.579388 0.97903 1730
0.6 -74.146204 -74.135462 -73.205037 -73.169633 0.026203 2794
0.7 -74.643693 -74.608141 -73.845590 -73.574303 0.29537 799
0.8 -74.883002 -74.702055 -74.229468 -73.901503 0.22496 1331
0.9 -74.987693 -74.847291 -74.463993 -73.813943 0.97317 4124
1.0 -75.019855 -74.908817 -74.606163 -73.870166 1.5107 4124
1.1 -75.012625 -74.890446 -74.689275 -74.360118 0.64011 1996
1.2 -74.985126 -74.878988 -74.734667 -74.261176 1.4667 3459
1.3 -74.948779 -74.762450 -74.756594 -74.527402 0.22303 1597
1.4 -74.910271 -74.815399 -74.764526 -74.644962 0.16942 3060
1.5 -74.873436 -74.830031 -74.764648 -74.552492 1.5512 1730
1.6 -74.840495 -74.703324 -74.760965 -74.512532 1.399 4124
1.7 -74.812706 -74.681638 -74.756009 -74.513217 1.9706 4124
1.8 -74.790571 -74.662158 -74.751236 -74.551408 1.8155 2262
1.9 -74.773909 -74.593890 -74.747304 -74.359541 7.8084 2129
2.0 -74.761988 -74.466283 -74.744346 -74.410878 2.1404 1464