Communication: Fixed-node errors in quantum Monte Carlo: Interplay of electron density and node nonlinearities
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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Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multiconfiguration self-consistent field trial wave functions which are constructed from a carefully selected eight-electrons-in-eight-orbitals complete active space [CAS(8,8)], with c...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4862496