3 years ago

Hubbard parameters from density-functional perturbation theory

Hubbard parameters from density-functional perturbation theory
Iurii Timrov, Matteo Cococcioni, Nicola Marzari
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...

Publisher URL: http://link.aps.org/doi/10.1103/PhysRevB.98.085127

DOI: 10.1103/PhysRevB.98.085127

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