Theoretical study of electronic and atomic structures of (MnO)n

TL;DR

This paper investigates the electronic and atomic structures of small manganese oxide clusters using various computational methods, comparing their accuracy to understand the strengths and limitations of each approach.

Contribution

It provides a comparative analysis of different exchange-correlation functionals and diffusion Monte Carlo for small MnO clusters, highlighting their accuracy and differences.

Findings

VWN and PBE functionals show similar results

B3LYP provides more accurate energies

Diffusion Monte Carlo results serve as benchmark energies

Abstract

We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare these results and discuss the accuracy of the exchange-correlation functionals.