Phys. Rev. B 56, 12201–12210 (1997)Variational quantum Monte Carlo calculation of the cohesive properties of cubic boron nitrideReceived 22 January 1997; revised 21 July 1997; published in the issue dated 15 November 1997 The cohesive properties of cubic boron nitride are calculated using the variational quantum Monte Carlo approach. The calculated properties are found to be in good agreement with experiment and demonstrate the effectiveness of the variational forms of wave functions previously used in sp-bonded systems involving only one chemical species when applied to solids with more than one type of atom. The formulation of variance minimization for the one-body term in solids without inversion symmetry is presented, and a particularly simple form of one-body term based on a charge-fluctuation picture of electron correlation is shown to obtain excellent results for ground-state energies of B, C, and N atoms, and for the cubic boron nitride solid. © 1997 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.56.12201
DOI:
10.1103/PhysRevB.56.12201
PACS:
71.45.Gm, 71.15.Nc, 71.20.Nr, 71.10.-w
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.