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physics.comp-ph2015★ 19 cited
Fixed-Node Diffusion Monte Carlo of Lithium Systems
Kevin Rasch, Lubos Mitas
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calc…
physics.comp-ph2013★ 33 cited
Fixed-node errors in quantum Monte Carlo: interplay of electron density and node nonlinearities
Kevin M. Rasch, Shuming Hu, Lubos Mitas
We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in q…