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