Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide
نویسندگان
چکیده
منابع مشابه
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo.
Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2017
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.95.075209