The most likely crossing point of four extrapolated SHDMC energies is within error bars of nearly exact results obtained from extrapolations of quantum chemistry methods.
Scientific Achievement: Method developed for solids matches accuracy of quantum chemistry approaches with a 1000 times smaller basis allowing calculations of larger systems.
Significance and Impact: The limitations in accuracy of diffusion Monte Carlo (DMC) for solids have been essentially removed enabling the prediction of materials properties only limited by statistical error and computer recourses.
Media Contact
