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

TL;DR

This study uses quantum Monte Carlo methods to calculate binding energies of mono- and bis(benzene) transition metal systems, comparing results with other methods and experiments to understand fixed-node errors.

Contribution

It provides the first QMC benchmarking of mono- and bis(benzene) TM systems, analyzing fixed-node errors and offering insights into electron density effects.

Findings

QMC binding energies compared with other methods and experiments

Fixed-node errors estimated for Mo and W systems

Benchmarking results for W systems where experimental data is lacking

Abstract

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.