Inhomogeneous backflow transformations in quantum Monte Carlo calculations

Lopez Rios, P. and Ma, A. and Drummond, Neil and Towler, M. D. and Needs, R. J. (2006) Inhomogeneous backflow transformations in quantum Monte Carlo calculations. Physical Review E, 74 (6). ISSN 1539-3755

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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.

Item Type:
Journal Article
Journal or Publication Title:
Physical Review E
Additional Information:
© 2006 The American Physical Society
Uncontrolled Keywords:
/dk/atira/pure/researchoutput/libraryofcongress/qc
Subjects:
ID Code:
55606
Deposited By:
Deposited On:
10 Jul 2012 08:28
Refereed?:
Yes
Published?:
Published
Last Modified:
07 Apr 2020 02:09