Phys. Rev. Lett. 59, 1136–1139 (1987)Nonlocal pseudopotentials in molecular-dynamical density-functional theory: Application to SiO2Received 26 May 1987; published in the issue dated 31 August 1987 Silicon dioxide is fundamental in geology, in the electronic materials industry, and in the glass industry. We have carried out an ab initio total energy minimization study of the structure and bonding of alpha cristobalite using nonlocal pseudopotentials in a Car-Parrinello–type molecular dynamical method. The electronic energy is expressed in the local-density approximation. The use of a separable nonlocal pseudopotential preserves the O(M lnM) scaling of the computation for M plane waves. The resulting theoretically computed minimum energy structure agrees well with experiment. © 1987 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.59.1136
DOI:
10.1103/PhysRevLett.59.1136
PACS:
71.10.+x, 61.16.-d, 61.60.+m
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