A Quantum Monte Carlo Study of mono(benzene)TM and bis(benzene)TM Systems

13 Aug 2016  ·  Bennett M. Chandler, Kulahlioglu Adem H., Mitas Lubos ·

We present a study of mono(benzene)TM and bis(benzene)TM systems, where TM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC) approaches and compare the results with other methods and available experiments... The orbitals for the determinantal part of each trial wave function were generated from several types of DFT in order to optimize for fixed-node errors. We estimate and compare the size of the fixed-node errors for both the Mo and W systems with regard to the electron density and degree of localization in these systems. For the W systems we provide benchmarking results of the binding energies, given that experimental data is not available. read more

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Chemical Physics Computational Physics