Publication Date:
2018-08-17
Description:
Author(s): Iurii Timrov, Nicola Marzari, and Matteo Cococcioni We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on density-functional perturbation theory and the use of monochromatic perturbations. In addition to delivering much improved... [Phys. Rev. B 98, 085127] Published Thu Aug 16, 2018
Keywords:
Electronic structure and strongly correlated systems
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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