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- W3100646038 abstract "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 quantum Monte Carlo calculations. This significant difference in the valence fixed-node biases is studied across a set of atoms, molecules, and also Si, C solid crystals. We show that the key features which affect the fixed-node errors are the differences in electron density and the degree of node nonlinearity. The findings reveal how the accuracy of the quantum Monte Carlo varies across a variety of systems, provide new perspectives on the origins of the fixed-node biases in calculations of molecular and condensed systems, and carry implications for pseudopotential constructions for heavy elements." @default.
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- W3100646038 date "2014-01-28" @default.
- W3100646038 modified "2023-10-09" @default.
- W3100646038 title "Communication: Fixed-node errors in quantum Monte Carlo: Interplay of electron density and node nonlinearities" @default.
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- W3100646038 doi "https://doi.org/10.1063/1.4862496" @default.
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