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.
Local norm-conserving pseudohamiltonians
BOSIN, ANDREA;FIORENTINI, VINCENZO;
1995-01-01
Abstract
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.
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