Phys. Rev. A 52, 236–257 (1995)Local norm-conserving pseudo-HamiltoniansReceived 17 February 1994; published in the issue dated July 1995 A method is presented for the generation of valence-only local Hamiltonians, or pseudo-Hamiltonians, within the framework of the local-density-functional theory. Extensive transferability tests for atoms and crystals show that the performance of pseudo-Hamiltonians in density-functional-theory calculations matches the standards of other state-of-the-art methods. These pseudo-Hamiltonians represent a useful tool for quantum Monte Carlo simulations of many sp-bonded valence-only systems. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevA.52.236
DOI:
10.1103/PhysRevA.52.236
PACS:
31.15.Ew, 71.10.+x
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