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Importance sampling

The new positions in coordinate space are given as the solutions of the Langevin equation using Euler's method, namely, we go from the Langevin equation

x(t)t=DF(x(t))+η,

with η a random variable, yielding a new position

y=x+DF(x)Δt+ξΔt,

where ξ is gaussian random variable and Δt is a chosen time step. The quantity D is, in atomic units, equal to 1/2 and comes from the factor 1/2 in the kinetic energy operator. Note that Δt is to be viewed as a parameter. Values of Δt[0.001,0.01] yield in general rather stable values of the ground state energy.