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cond-mat.mtrl-sci2003
High-order density-matrix perturbation theory
Michele Lazzeri, Francesco Mauri
We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to prev…
cond-mat.supr-con2003
Anharmonic phonon frequency shift in MgB2
Michele Lazzeri, Matteo Calandra, Francesco Mauri
We compute the anharmonic shift of the phonon frequencies in MgB2, using density functional theory. We explicitly take into account the scattering between different phonon modes at…