Diamond -> beta-tin phase transition in Si within diffusion quantum Monte Carlo

Abstract

We have studied the diamond -> beta-tin phase transition in Si using diffusion quantum Monte Carlo (DMC) methods. Slater-Jastrow-backflow trial wave functions give lower DMC energies than Slater-Jastrow ones, and backflow slightly favors the beta-tin phase with respect to the diamond phase. We have investigated the changes in the equation of state that result from the use of different pseudopotentials, the inclusion of either zero-point motion or finite-temperature vibrations, and the application of corrections for finite-size effects. Our tests indicate that the choice of pseudopotential can significantly affect the equation of state. Using a Dirac-Fock pseudopotential leads to an overestimation of the transition pressure but an empirical pseudopotential designed for use in correlated calculations gives a transition pressure in quite good agreement with experiment.

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References in corpus (28)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Jastrow correlation factor for atoms, molecules, and solids
• Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
• Quantum Monte Carlo method using phase-free random walks with Slater determinants
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Beyond the locality approximation in the standard diffusion Monte Carlo method
• Finite-size errors in continuum quantum Monte Carlo calculations
• Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
• Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
• An efficient localized basis set for quantum Monte Carlo calculations on condensed matter
• A variance-minimization scheme for optimizing Jastrow factors
• Finite-size correction in many-body electronic structure calculations
• Finite size errors in quantum many-body simulations of extended systems
• Phase transformation in Si from semiconducting diamond to metallic beta-Sn phase in QMC and DFT under hydrostatic and anisotropic stress
• Pressure-induced diamond to beta-tin transition in bulk silicon: a near-exact quantum Monte Carlo study
• Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
• Quantum Monte Carlo calculations of structural properties of FeO under pressure
• Quantum Monte Carlo for minerals at high pressure: Phase stability, equations of state, and elasticity of silica
• Diamond and $\beta$-tin structures of Si studied with quantum Monte Carlo calculations
• Fundamental high pressure calibration from all-electron quantum Monte Carlo calculations
• Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas
• Transition pressures and enthalpy barriers for the cd->beta-tin transition in Si and Ge under non-hydrostatic conditions
• Ab initio study of the beta$-tin->Imma->sh phase transitions in silicon and germanium
• Uniaxial Phase Transition in Si : Ab initio Calculations
• Ab-initio calculation of phonon dispersion curves: accelerating q point convergence
• Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations

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