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      Orbital-dependent backflow wave functions for real-space quantum Monte Carlo

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          Abstract

          We present and motivate an efficient way to include orbital dependent many--body correlations in trial wave function of real--space Quantum Monte Carlo methods for use in electronic structure calculations. We apply our new orbital--dependent backflow wave function to calculate ground state energies of the first row atoms using variational and diffusion Monte Carlo methods. The systematic overall gain of correlation energy with respect to single determinant Jastrow-Slater wave functions is competitive with the best single determinant trial wave functions currently available. The computational cost per Monte Carlo step is comparable to that of simple backflow calculations.

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          Author and article information

          Journal
          16 October 2019
          Article
          10.1103/PhysRevB.99.085121
          1910.07167
          45a4cc0f-793a-408a-9b8f-98392820b19d

          http://arxiv.org/licenses/nonexclusive-distrib/1.0/

          History
          Custom metadata
          Phys. Rev. B 99, 085121 (2019)
          5 pages, 2 figures, contains additional reference [18] compared to published version
          physics.comp-ph cond-mat.mtrl-sci quant-ph

          Condensed matter,Quantum physics & Field theory,Mathematical & Computational physics

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