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Journal of Materials Science: Materials Theory
Fig. 2 | Materials Theory

Fig. 2

From: Periodic plane-wave electronic structure calculations on quantum computers

Fig. 2

Total energies as a function of distance from aperiodic and periodic plane-wave FCI calculations for the LiH molecule with 1 and 18 correlation optimized virtual orbitals. The top plot shows energy from R=1.3 Å  to R=2.5 Å, and the bottom plot shows energy from R=2.5 Å  to R=7.0 Å. The periodic calculations used a simple-cubic supercell (L=15.0 Å)

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