Details

Autor(en) / Beteiligte

• López Ríos, P
• Seth, P
• Drummond, N D
• Needs, R J

Titel

Framework for constructing generic Jastrow correlation factors

Ist Teil von

• Physical review. E, Statistical, nonlinear, and soft matter physics, 2012-09, Vol.86 (3 Pt 2), p.036703-036703, Article 036703

Ort / Verlag

United States

Erscheinungsjahr

2012

Link zum Volltext

Quelle

American Physical Society [PROLA]

Beschreibungen/Notizen

• 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.