화학공학소재연구정보센터
Chemical Physics Letters, Vol.667, 74-78, 2017
A quantum Monte Carlo study of mono(benzene) TM and bis(benzene) TM systems
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 functionals 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. (C) 2016 Elsevier B.V. All rights reserved.