483 citations · 9.8k across the 155 of their papers we have counts for
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Ab-initio calculations for the beta-tin diamond transition in Silicon: comparing theories with experiments
Sandro Sorella, Michele Casula, Leonardo Spanu +1
We investigate the pressure-induced metal-insulator transition from diamond to beta-tin in bulk Silicon, using quantum Monte Carlo (QMC) and density functional theory (DFT) approac…
Algorithmic differentiation and the calculation of forces by quantum Monte Carlo
Sandro Sorella, Luca Capriotti
We describe an efficient algorithm to compute forces in quantum Monte Carlo using adjoint algorithmic differentiation. This allows us to apply the space warp coordinate transformat…
Systematically convergent method for accurate total energy calculations with localized atomic orbitals
S. Azadi, C. Cavazzoni, S. Sorella
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a s…
Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
Michele Casula, Saverio Moroni, Sandro Sorella +1
We propose improved versions of the standard diffusion Monte Carlo (DMC) and the lattice regularized diffusion Monte Carlo (LRDMC) algorithms. For the DMC method, we refine a schem…