mirror of https://gitlab.com/QEF/q-e.git
22 lines
973 B
Plaintext
22 lines
973 B
Plaintext
The calculation of Hubbard parameters using hp.x is based on
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density-functional perturbation theory (DFPT):
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I. Timrov, N. Marzari and M. Cococcioni,
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"Hubbard parameters from density-functional perturbation theory",
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Phys. Rev. B 98, 085127 (2018); arXiv:1805.01805
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The DFPT approach (as the linear-response cDFT approach) has a limitation:
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it is applicable only to open-shell systems. For more details see
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K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014).
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Self-consistent calculation of Hubbard parameters can be performed using DFPT
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with the same strategy as explained in H. Hsu et al., Phys. Rev. B 79, 125124 (2009).
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Example of the application of the HP code:
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C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, and U. Aschauer,
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"Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO3",
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accepted to Phys. Rev. B (2019); arXiv:1811.10858
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Tutorial on how to use hp.x:
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https://agenda.ethernet.edu.et/event/33/
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Check "Day2_DFT+U.tar"
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