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We investigate the pressure-induced metal-insulator transition from diamondto beta-tin in bulk Silicon, using quantum Monte Carlo (QMC) and densityfunctional theory (DFT) approaches. We show that it is possible to efficientlydescribe many-body effects, using a variational wave function with an optimizedJastrow factor and a Slater determinant. Variational results are obtained witha small computational cost and are further improved by performing diffusionMonte Carlo calculations and an explicit optimization of molecular orbitals inthe determinant. Finite temperature corrections and zero point motion effectsare included by calculating phonon dispersions in both phases at the DFT level.Our results indicate that the theoretical QMC (DFT) transition pressure issignificantly larger (smaller) than the accepted experimental value. We discussthe limitation of DFT approaches due to the choice of the exchange andcorrelation functionals and the difficulty to determine consistentpseudopotentials within the QMC framework, a limitation that may significantlyaffect the accuracy of the technique.

Ab-initio calculations for the beta-tin diamond transition in Silicon: comparing theories with experiments