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Phys. Rev. A 52, 236 - 257 (1995)

Local norm-conserving pseudo-Hamiltonians

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Andrea Bosin and Vincenzo Fiorentini
Dipartimento di Scienze Fisiche, Università di Cagliari, Via Ospedale 72, I-09124 Cagliari, Italy

Andrea Lastri
Dipartimento di Fisica, Università di Trento, I-38050 Povo, Italy

Giovanni B. Bachelet
Dipartimento di Fisica, Università di Roma ‘‘La Sapienza,’’ Piazzale Aldo Moro 2, I-00185 Roma, Italy

Received 17 February 1994

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/abstract/PRA/v52/p236
DOI: 10.1103/PhysRevA.52.236
PACS: 31.15.Ew, 71.10.+x

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