Published:
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.
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