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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

\frac{\partial x(t)}{\partial t} = DF(x(t)) +\eta,

with \eta a random variable, yielding a new position

y = x+DF(x)\Delta t +\xi\sqrt{\Delta t},

where \xi is gaussian random variable and \Delta t 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 \Delta t is to be viewed as a parameter. Values of \Delta t \in [0.001,0.01] yield in general rather stable values of the ground state energy.