TurboRVB

SISSA Quantum Monte Carlo Package

TurboRVB is a very efficient Quantum Monte Carlo Package for Electronic Structure Calculations, based on a geminal wave-function (AGP) and a highly accurate Jastrow factor containing both spin and density correlations. These ingredients allow to implement the fashinating ''Resonating Valence Bond theory'' (RVB) of electronic correlation by Linus Pauling and P.W. Anderson, in a very efficient way. TurboRVB uses a basis of localized orbitals and it allows to simulate isolated and periodic systems. The code implements: Variational Monte Carlo, Diffusion Monte Carlo, Lattice Regularized Diffusion Monte Carlo and highly efficient energy optimization techniques for the the mentioned RVB wave function. Moreover, by means of all these advanced techniques it is possible to simulate systems at finite temperature through a novel ab-initio molecular dynamics based on a second order Langevin Dynamics. The code can run efficiently in an mpi parallel enviroment for up to 1000000 (one milion) processors.