187 citations · 3.1k across the 76 of their papers we have counts for
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Vibrational averages along thermal lines
Bartomeu Monserrat
A method is proposed for the calculation of vibrational quantum and thermal expectation values of physical properties from first principles. Thermal lines are introduced: these are…
Giant electron-phonon interactions in molecular crystals and the importance of non-quadratic coupling
Bartomeu Monserrat, Edgar A. Engel, Richard J. Needs
We investigate electron-phonon coupling in the molecular crystals CH, NH, HO, and HF, using first-principles quantum mechanical calculations. We find vibrational correc…
Lattice dynamics and electron-phonon coupling calculations using non-diagonal supercells
Jonathan H. Lloyd-Williams, Bartomeu Monserrat
We study the direct calculation of total energy derivatives for lattice dynamics and electron-phonon coupling calculations using supercell matrices with non-zero off-diagonal eleme…
Anharmonic nuclear motion and the relative stability of hexagonal and cubic ice
Edgar A. Engel, Bartomeu Monserrat, Richard J. Needs
We use extensive first-principles quantum mechanical calculations to show that, although the static lattice and harmonic vibrational energies are almost identical, the anharmonic v…
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
N. D. Drummond, Bartomeu Monserrat, Jonathan H. Lloyd-Williams +3
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen a…