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We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzeneusing quantum Monte Carlo (QMC) and density functional theory (DFT) methods. Weconsider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidatesfor phase I and phase II. We perform diffusion quantum Monte Carlo (DMC)calculations to obtain accurate static phase diagrams as benchmarks for modernvan der Waals density functionals. We use density functional perturbationtheory to compute phonon contribution in the free-energy calculations. Our DFTenthalpy-pressure phase diagram indicates that the $Pbca$ and $P2_1/c$structures are the most stable phases within the studied pressure range. TheDMC Gibbs free-energy calculations predict that the room temperature $Pbca$ to$P2_1/c$ phase transition occurs at 2.1(1) GPa. This prediction is consistentwith available experimental results at room temperature. Our DMC calculationsshow an estimate of 50.6$\pm$0.5 kJ/mol for crystalline benzene lattice energy.

Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo