Table 1 Total energies of graphene in Hartrees for a primitive cell, as computed by VMC, after the structure factor correction (SFC) and after adding ZPVE
Twist | Weight | Total energy | Total energy + SFC | Total energy + SFC + ZPVE | |
|---|---|---|---|---|---|
DeepSolid | k1 = (0, 0) | 1/9 | −76.1559 | −76.1534 | −76.1406 |
k2 = (1/3, 1/3) | 2/3 | −76.2495 | −76.2470 | −76.2342 | |
k3 = (2/3, 1/3) | 2/9 | −76.2631 | −76.2607 | −76.2479 | |
Our work | k1 = (0, 0) | 1/9 | −76.1572(2) | −76.1542(2) | −76.1414(2) |
k2 = (1/3, 1/3) | 2/3 | −76.2572(2) | −76.2543(2) | −76.2415(2) | |
k3 = (2/3, 1/3) | 2/9 | −76.2590(2) | −76.2560(2) | −76.2432(2) |
