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cond-mat.mtrl-sci2020★ 50 cited
Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
Iurii Timrov, Francesco Aquilante, Luca Binci +2
We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals, and arising from the use of…
cond-mat.mtrl-sci2020★ 26 cited
First-principles theory of infrared vibrational spectroscopy in metals and semimetals: application to graphite
Luca Binci, Paolo Barone, Francesco Mauri
We develop an ab initio method to simulate the infrared vibrational response of metallic systems in the framework of time-dependent density functional perturbation theory. By intro…