Table 3 Total energies in Hartree as a function of distance for the LiH molecule from aperiodic 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 | -0.74087 | -0.76030 | -0.76181 | -0.76273 | -0.76319 |
1.40 | -0.75086 | -0.77002 | -0.77150 | -0.77240 | -0.77286 |
1.50 | -0.75671 | -0.77552 | -0.77697 | -0.77785 | -0.77831 |
1.60 | -0.75947 | -0.77784 | -0.77928 | -0.78013 | -0.78058 |
1.70 | -0.75990 | -0.77777 | -0.77919 | -0.78002 | -0.78046 |
1.80 | -0.75860 | -0.77593 | -0.77734 | -0.77813 | -0.77858 |
1.90 | -0.75606 | -0.77283 | -0.77424 | -0.77500 | -0.77544 |
2.00 | -0.75266 | -0.76885 | -0.77027 | -0.77100 | -0.77144 |
2.50 | -0.73040 | -0.74397 | -0.74559 | -0.74620 | -0.74666 |
3.00 | -0.70839 | -0.71976 | -0.72215 | -0.72262 | -0.72327 |
3.50 | -0.69047 | -0.69983 | -0.70404 | -0.70443 | -0.70556 |
4.00 | -0.67722 | -0.68469 | -0.69232 | -0.69454 | -0.69472 |
4.50 | -0.66867 | -0.68639 | -0.68766 | -0.69015 | -0.69077 |
5.00 | -0.66424 | -0.68613 | -0.68777 | -0.68922 | -0.69032 |
6.00 | -0.66366 | -0.68713 | -0.68942 | -0.68943 | -0.69025 |
7.00 | -0.66372 | -0.68739 | -0.68945 | -0.68946 | -0.69011 |