Abstract
We report variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the equation of state and Raman frequency of diamond. The pressure derivative of the bulk modulus, which has not been accurately determined experimentally, is calculated to be 3.8 (VMC) and 3.7 (DMC). The values of the Raman frequency calculated at the experimental volume are (VMC) and (DMC), in good agreement with the experimental value of .
- Received 2 October 2006
DOI:https://doi.org/10.1103/PhysRevLett.98.025701
©2007 American Physical Society