Table 1. The NQF contribution to the total energy for N2 and C6H6 molecules at room temperature in the conventional approach (PI), the developed method (PPI), and quantum harmonic approximation (QHA). The accuracy of the simulations is approximately 0.5 meV per atom.
P | N2 (in meV) |
C6H6 (in meV) |
||
PI | PPI | PI | PPI | |
4 | 59.4 | 124.6 | 1081.8 | 2019.5 |
8 | 94.7 | 121.5 | 1549.8 | 1936.6 |
QHA | 120.0 | 1933.9 |