Optimization of quantum Monte Carlo wave functions using analytical energy derivatives

  title={Optimization of quantum Monte Carlo wave functions using analytical energy derivatives},
  author={Xi Lin and Hong-Tao Zhang and Andrew M. Rappe},
  journal={Journal of Chemical Physics},
An algorithm is proposed to optimize quantum Monte Carlo (QMC) wave functions based on Newton’s method and analytical computation of the first and second derivatives of the variational energy. This direct application of the variational principle yields significantly lower energy than variance minimization methods when applied to the same trial wave function. Quadratic convergence to the local minimum of the variational parameters is achieved. A general theorem is presented, which substantially… 

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