Cambridge QMC projects

COHESIVE ENERGIES OF SOLIDS


LSDA, VMC and DMC cohesive energies of solids in eV per atom (eV per 2 atoms for NiO), compared with the experimental values. The numbers in brackets indicate standard errors in the last significant figure. All calculated values contain a correction for the zero-point energy of the solid.


Method Si Ge C Na NiO
LSDA 5.28 4.59 8.61 1.20 10.96
VMC 4.48(1) 3.80(2) 7.36(1) 0.9694(8) 8.57(1)
DMC 4.63(2) 3.85(2) 7.346(6) 1.0221(3) 9.442(2)
Exp. 4.62 3.85 7.37 1.13 9.45

A number of variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) studies have been performed of the cohesive energies of solids. The cohesive energy is calculated as the energy difference between the isolated atom and an atom in the solid. This is a severe test of the methods because the trial wave functions used for the atom and solid must be closely matched in quality. Data , have been collected in the Table above for Si from Kent et al., for Ge from Rajagopal et al., for C from Hood et al., for Na from Maezono et al., and for NiO from Needs and Towler (2003). The Local Spin Density Approximation (LSDA) data shows the standard overestimation of the cohesive energy, while the quantum Monte Carlo data is in good agreement with experiment.

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