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Inhomogeneous backflow transformations in quantum Monte Carlo calculations

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Inhomogeneous backflow transformations in quantum Monte Carlo calculations. / Lopez Rios, P.; Ma, A.; Drummond, Neil et al.
In: Physical Review E, Vol. 74, No. 6, 066701, 18.12.2006.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Lopez Rios, P, Ma, A, Drummond, N, Towler, MD & Needs, RJ 2006, 'Inhomogeneous backflow transformations in quantum Monte Carlo calculations', Physical Review E, vol. 74, no. 6, 066701. https://doi.org/10.1103/PhysRevE.74.066701

APA

Lopez Rios, P., Ma, A., Drummond, N., Towler, M. D., & Needs, R. J. (2006). Inhomogeneous backflow transformations in quantum Monte Carlo calculations. Physical Review E, 74(6), Article 066701. https://doi.org/10.1103/PhysRevE.74.066701

Vancouver

Lopez Rios P, Ma A, Drummond N, Towler MD, Needs RJ. Inhomogeneous backflow transformations in quantum Monte Carlo calculations. Physical Review E. 2006 Dec 18;74(6):066701. doi: 10.1103/PhysRevE.74.066701

Author

Lopez Rios, P. ; Ma, A. ; Drummond, Neil et al. / Inhomogeneous backflow transformations in quantum Monte Carlo calculations. In: Physical Review E. 2006 ; Vol. 74, No. 6.

Bibtex

@article{a96d64ad1b6b4732969619102b5c48c1,
title = "Inhomogeneous backflow transformations in quantum Monte Carlo calculations",
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.",
author = "{Lopez Rios}, P. and A. Ma and Neil Drummond and Towler, {M. D.} and Needs, {R. J.}",
note = "{\textcopyright} 2006 The American Physical Society",
year = "2006",
month = dec,
day = "18",
doi = "10.1103/PhysRevE.74.066701",
language = "English",
volume = "74",
journal = "Physical Review E",
issn = "1539-3755",
publisher = "American Physical Society",
number = "6",

}

RIS

TY - JOUR

T1 - Inhomogeneous backflow transformations in quantum Monte Carlo calculations

AU - Lopez Rios, P.

AU - Ma, A.

AU - Drummond, Neil

AU - Towler, M. D.

AU - Needs, R. J.

N1 - © 2006 The American Physical Society

PY - 2006/12/18

Y1 - 2006/12/18

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevE.74.066701

DO - 10.1103/PhysRevE.74.066701

M3 - Journal article

VL - 74

JO - Physical Review E

JF - Physical Review E

SN - 1539-3755

IS - 6

M1 - 066701

ER -