A quantum Monte Carlo study was made of the optical and diffusive properties of the vacancy defect in diamond. The guiding wave functions of the Slater-Jastrow type with symmetrized multi-determinant Slater parts was used to model the multiplet structure of the defect. The results showed that the quantum Monte Carlo techniques were applicable to a wide range of real materials and held great promise as an accurate computational method for enhancing understanding of the nature of defects in solids.

Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond. R.Q.Hood, P.R.C.Kent, R.J.Needs, P.R.Briddon: Physical Review Letters, 2003, 91[7], 764031-4