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physics.chem-ph2008★ 16 cited
Fixed-node diffusion Monte Carlo study of the structures of m-benzyne
W. A. Al-Saidi, C. J. Umrigar
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 cou…
physics.chem-ph2007★ 31 cited
Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density
Julien Toulouse, Roland Assaraf, C. J. Umrigar
We construct improved quantum Monte Carlo estimators for the spherically- and system-averaged electron pair density (i.e. the probability density of finding two electrons separated…