Table 2 Total energies as a function of distance for the LiH molecule from periodic plane-wave FCI calculations with 1, 4, 8, 12, and 18 COVOs. A simple-cubic supercell (L=15.0 Ã…) was used
From: Periodic plane-wave electronic structure calculations on quantum computers
| Â | PW FCI | PW FCI | PW FCI | PW FCI | PW FCI |
|---|---|---|---|---|---|
R(Li-H) | 1 COVO | 4 COVOs | 8 COVOs | 12 COVOs | 18 COVOs |
(Ã…) | (Hartree) | (Hartree) | (Hartree) | (Hartree) | (Hartree) |
1.30 | -0.74131 | -0.76074 | -0.76224 | -0.76317 | -0.76362 |
1.40 | -0.75131 | -0.77049 | -0.77196 | -0.77287 | -0.77333 |
1.50 | -0.75719 | -0.77602 | -0.77747 | -0.77835 | -0.77881 |
1.60 | -0.75998 | -0.77838 | -0.77981 | -0.78066 | -0.78112 |
1.70 | -0.76044 | -0.77834 | -0.77976 | -0.78059 | -0.78103 |
1.80 | -0.75918 | -0.77654 | -0.77795 | -0.77875 | -0.77919 |
1.90 | -0.75668 | -0.77348 | -0.77489 | -0.77565 | -0.77609 |
2.00 | -0.75331 | -0.76956 | -0.77097 | -0.77171 | -0.77215 |
2.50 | -0.73123 | -0.74492 | -0.74652 | -0.74714 | -0.74759 |
3.00 | -0.70928 | -0.72091 | -0.72319 | -0.72368 | -0.72430 |
3.50 | -0.69108 | -0.70100 | -0.70474 | -0.70513 | -0.70618 |
4.00 | -0.67684 | -0.68530 | -0.69151 | -0.69358 | -0.69377 |
4.50 | -0.66613 | -0.67458 | -0.68316 | -0.68628 | -0.68666 |
5.00 | -0.65837 | -0.67791 | -0.67902 | -0.68212 | -0.68283 |
6.00 | -0.65061 | -0.67364 | -0.67703 | -0.67705 | -0.67848 |
7.00 | -0.64801 | -0.67035 | -0.67340 | -0.67342 | -0.67461 |
8.00 | -0.64800 | -0.67035 | -0.67340 | -0.67342 | -0.67461 |
9.00 | -0.65061 | -0.67364 | -0.67703 | -0.67705 | -0.67848 |
10.00 | -0.65837 | -0.67792 | -0.67903 | -0.68212 | -0.68284 |
10.50 | -0.66613 | -0.67454 | -0.68315 | -0.68628 | -0.68667 |
11.00 | -0.67684 | -0.68530 | -0.69151 | -0.69358 | -0.69377 |
11.50 | -0.69108 | -0.70100 | -0.70474 | -0.70513 | -0.70618 |
12.00 | -0.70928 | -0.72092 | -0.72319 | -0.72368 | -0.72430 |
12.50 | -0.73123 | -0.74492 | -0.74652 | -0.74713 | -0.74759 |
13.00 | -0.75331 | -0.76956 | -0.77097 | -0.77171 | -0.77214 |
13.10 | -0.75668 | -0.77348 | -0.77489 | -0.77565 | -0.77609 |
13.20 | -0.75918 | -0.77654 | -0.77795 | -0.77874 | -0.77919 |
13.30 | -0.76044 | -0.77834 | -0.77976 | -0.78058 | -0.78103 |
13.40 | -0.75998 | -0.77838 | -0.77981 | -0.78066 | -0.78112 |
13.50 | -0.75719 | -0.77602 | -0.77747 | -0.77835 | -0.77881 |
13.60 | -0.75131 | -0.77049 | -0.77196 | -0.77287 | -0.77333 |
13.70 | -0.74131 | -0.76074 | -0.76224 | -0.76317 | -0.76362 |