Orbital selective overlayer-substrate hybridization in a Pb monolayer on Ag(111)

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Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

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The vibrational response of solid materials and structural components is substantially governed by their mechanical and geometrical properties. Low-frequency vibrations and modal frequencies are sensitive to global geometrical deviations, while high-freque ...

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Orbital selective overlayer-substrate hybridization in a Pb monolayer on Ag(111)

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Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Orbital-Resolved DFT plus U for Molecules and Solids

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