most citedWave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

64 citations · 97 across the 2 of their papers we have counts for

collaborators

2 papers

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…

cond-mat.mtrl-sci2010★ 64 cited

Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals

Jindrich Kolorenc, Shuming Hu, Lubos Mitas

We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the depende…