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Many-body renormalization of forces in f-electron materials

Plekhanov, Evgeny; Hasnip, Phil; Sacksteder, Vincent; Probert, Matt; Clark, Stewart J.; Refson, Keith; Weber, Cedric

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Evgeny Plekhanov

Phil Hasnip

Vincent Sacksteder

Matt Probert

Keith Refson

Cedric Weber


We present the implementation of dynamical mean-field theory (DMFT) in the CASTEP ab initio code. We explain in detail the theoretical framework for DFT+DMFT and we demonstrate our implementation for three strongly-correlated systems with f -shell electrons: γ -cerium, cerium sesquioxide Ce2O3, and samarium telluride SmTe by using a Hubbard I solver. We find very good agreement with previous benchmark DFT+DMFT calculations of cerium compounds, while for SmTe we show the improved agreement with the experimental structural parameters as compared with LDA. Our implementation works equally well for both norm-conserving and ultrasoft pseudopotentials, and we apply it to the calculation of total energy, bulk modulus, equilibrium volumes, and internal forces in the two cerium compounds. In Ce2O3 we report a dramatic reduction of the internal forces acting on coordinates not constrained by unit cell symmetries. This reduction is induced by the many-body effects, which can only be captured at the DMFT level. In addition, we derive an alternative form for treating the high-frequency tails of the Green function in Matsubara frequency summations. Our treatment allows a reduction in the bias when calculating the correlation energies and occupation matrices to high precision.


Plekhanov, E., Hasnip, P., Sacksteder, V., Probert, M., Clark, S. J., Refson, K., & Weber, C. (2018). Many-body renormalization of forces in f-electron materials. Physical review B, 98(7), Article 075129.

Journal Article Type Article
Acceptance Date Jul 5, 2018
Online Publication Date Aug 16, 2018
Publication Date Aug 16, 2018
Deposit Date Aug 30, 2018
Publicly Available Date Aug 30, 2018
Journal Physical Review B
Print ISSN 1098-0121
Electronic ISSN 1550-235X
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 98
Issue 7
Article Number 075129
Related Public URLs


Published Journal Article (910 Kb)

Copyright Statement
Reprinted with permission from the American Physical Society: Plekhanov, Evgeny, Hasnip, Phil, Sacksteder, Vincent, Probert, Matt, Clark, Stewart J., Refson, Keith & Weber, Cedric (2018). Many-body renormalization of forces in f-electron materials. Physical Review B 98(7): 075129 © 2018 by the American Physical Society. Readers may view, browse, and/or download material for temporary copying purposes only, provided these uses are for noncommercial personal purposes. Except as provided by law, this material may not be further reproduced, distributed, transmitted, modified, adapted, performed, displayed, published, or sold in whole or part, without prior written permission from the American Physical Society.

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