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Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond

Lookup NU author(s): Professor Patrick Briddon


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A quantum Monte Carlo (QMC) study of the optical and diffusive properties of the vacancy defect in diamond was presented. The guiding wave functions of the Slater-Jastrow type with symmetrized multideterminant Slater parts was used to model the multiplet structure of the defect. The results showed that the QMC techniques are applicable to a wide range of real materials and hold great promise as an accurate computational method to enhance the understanding of the nature of defects in solids.

Publication metadata

Author(s): Hood RQ, Kent PRC, Needs RJ, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review Letters

Year: 2003

Volume: 91

Issue: 7

Pages: 764031-764034

ISSN (print): 0031-9007

ISSN (electronic): 1079-7114

Publisher: American Physical Society


DOI: 10.1103/PhysRevLett.91.076403


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