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. 2006 Dec;74(6 Pt 2):066701.
doi: 10.1103/PhysRevE.74.066701. Epub 2006 Dec 19.

Inhomogeneous backflow transformations in quantum Monte Carlo calculations

P López Ríos  1 , A Ma, N D Drummond, M D Towler, R J Needs
Affiliations

Inhomogeneous backflow transformations in quantum Monte Carlo calculations

P López Ríos et al. Phys Rev E Stat Nonlin Soft Matter Phys. 2006 Dec.

Abstract

An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum Monte Carlo (VMC and DMC) energies for various systems and study the computational cost of using backflow wave functions. We find that inhomogeneous backflow transformations can provide a substantial increase in the amount of correlation energy retrieved within VMC and DMC calculations. The backflow transformations significantly improve the wave functions and their nodal surfaces.

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