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Framework for constructing generic Jastrow correlation factors

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Framework for constructing generic Jastrow correlation factors. / Lopez Rios, P.; Seth, P.; Drummond, Neil et al.
In: Physical Review E, Vol. 86, No. 3, 27.09.2012, p. 036703-036717.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Lopez Rios, P, Seth, P, Drummond, N & Needs, RJ 2012, 'Framework for constructing generic Jastrow correlation factors', Physical Review E, vol. 86, no. 3, pp. 036703-036717. https://doi.org/10.1103/PhysRevE.86.036703

APA

Lopez Rios, P., Seth, P., Drummond, N., & Needs, R. J. (2012). Framework for constructing generic Jastrow correlation factors. Physical Review E, 86(3), 036703-036717. https://doi.org/10.1103/PhysRevE.86.036703

Vancouver

Lopez Rios P, Seth P, Drummond N, Needs RJ. Framework for constructing generic Jastrow correlation factors. Physical Review E. 2012 Sept 27;86(3):036703-036717. doi: 10.1103/PhysRevE.86.036703

Author

Lopez Rios, P. ; Seth, P. ; Drummond, Neil et al. / Framework for constructing generic Jastrow correlation factors. In: Physical Review E. 2012 ; Vol. 86, No. 3. pp. 036703-036717.

Bibtex

@article{b17a7dcb51a342859466907d325028f1,
title = "Framework for constructing generic Jastrow correlation factors",
abstract = "We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various three- and four-body Jastrow terms in quantum Monte Carlo calculations is investigated, including a four-body van der Waals-like term, and anisotropic terms. We have tested these Jastrow factors on one- and two-dimensional homogeneous electron gases, the Be, B, and O atoms, and the BeH, H2O, N2, and H2 molecules. Our optimized Jastrow factors retrieve more than 90% of the fixed-node diffusion Monte Carlo correlation energy in variational Monte Carlo for each system studied.",
author = "{Lopez Rios}, P. and P. Seth and Neil Drummond and Needs, {R. J.}",
year = "2012",
month = sep,
day = "27",
doi = "10.1103/PhysRevE.86.036703",
language = "English",
volume = "86",
pages = "036703--036717",
journal = "Physical Review E",
issn = "1539-3755",
publisher = "American Physical Society",
number = "3",

}

RIS

TY - JOUR

T1 - Framework for constructing generic Jastrow correlation factors

AU - Lopez Rios, P.

AU - Seth, P.

AU - Drummond, Neil

AU - Needs, R. J.

PY - 2012/9/27

Y1 - 2012/9/27

N2 - We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various three- and four-body Jastrow terms in quantum Monte Carlo calculations is investigated, including a four-body van der Waals-like term, and anisotropic terms. We have tested these Jastrow factors on one- and two-dimensional homogeneous electron gases, the Be, B, and O atoms, and the BeH, H2O, N2, and H2 molecules. Our optimized Jastrow factors retrieve more than 90% of the fixed-node diffusion Monte Carlo correlation energy in variational Monte Carlo for each system studied.

AB - We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various three- and four-body Jastrow terms in quantum Monte Carlo calculations is investigated, including a four-body van der Waals-like term, and anisotropic terms. We have tested these Jastrow factors on one- and two-dimensional homogeneous electron gases, the Be, B, and O atoms, and the BeH, H2O, N2, and H2 molecules. Our optimized Jastrow factors retrieve more than 90% of the fixed-node diffusion Monte Carlo correlation energy in variational Monte Carlo for each system studied.

U2 - 10.1103/PhysRevE.86.036703

DO - 10.1103/PhysRevE.86.036703

M3 - Journal article

VL - 86

SP - 36703

EP - 36717

JO - Physical Review E

JF - Physical Review E

SN - 1539-3755

IS - 3

ER -