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Correlated crystal potentials in band structure calculations

Коррелированный кристаллический потенциал в вычислениях зонной структуры

  • Published:
Il Nuovo Cimento B (1971-1996)

Summary

We give a critical discussion of different current band structure schemes and their relation to experiment. We then discuss the connections, exact and approximate, that we have between the electron self-energy and experiment, where we in particular consider optical absorption and photoemission. Finally we explore different computationally feasible approximation schemes based on a dynamic generalization of the nonlocal Hartree-Fock exchange potential.

Riassunto

Si presenta una discussione critica di vari schemi per il calcolo della struuttura a bande e della loro relazione con l’esperienza. Si discutono pure le connessioni, esatte ed approssimate, fra l’autoenergia dell’elettrone e l’esperienza, con particolare attenzione all’assorbimento ottico e alla fotoemissione. Infine si esplorano vari schemi pratici di calcolo basati su una generalizzazione dinamica del potenziale di scambio non locale di Hartree-Fock.

Резюме

Мы обсуждаем различные схемы для зонной структуры и их связь с экспериментом. Затем рассматриваются точные и приближенные соотношения между собственной энергией электрона и экспериментом. В частности, исследуются оптическое поглощение и фотозмиссия. В заключение мы рассматриваем аазличные правдоподобные приближенные схемы, основанные на динамическом обобщении нелокального обменного потециала Хартри-Фока.

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Authors and Affiliations

  1. Department of Theoretical Physics, University of Lund, Lund

    U. von Barth & L. Hedin

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  1. U. von Barth
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  2. L. Hedin
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von Barth, U., Hedin, L. Correlated crystal potentials in band structure calculations. Nuov Cim B 23, 1–14 (1974). https://doi.org/10.1007/BF02737494

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