Fig. 17 | npj Computational Materials

Fig. 17

From: Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies

Fig. 17

Energy–volume curves for the quartz and stishovite phases of SiO\({}_{2}\) with RPA and rAPBE (within the HOT approximation) per functional unit.131 The negative slope of the common tangent line corresponds to the transition pressure. The kernel corrections for SiO\({}_{2}\) increase the equilibrium energy difference between phases and correct the large underestimation of the transition pressure by RPA as a result. The kernel-corrected curves have been rigidly shifted up in energy by 0.05 eV compared to RPA for visual clarity. Reproduced with permission from ref., 131 copyright American Physical Society, 2018

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