187 citations · 3.1k across the 76 of their papers we have counts for
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Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple
Bartomeu Monserrat, Richard J. Needs, Chris J. Pickard
We study the effects of atomic vibrations on the solid-state chemical shielding tensor using first principles density functional theory calculations. At the harmonic level, we use…
Comparing electron-phonon coupling strength in diamond, silicon and silicon carbide: First-principles study
Bartomeu Monserrat, R. J. Needs
Renormalization of the electronic band gap due to electron-phonon coupling in the tetrahedral semiconductors diamond, silicon and cubic silicon carbide is studied from first princi…
Dissociation of high-pressure solid molecular hydrogen: Quantum Monte Carlo and anharmonic vibrational study
Sam Azadi, Bartomeu Monserrat, W. M. C. Foulkes +1
A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static la…