101 citations · 106 across the 3 of their papers we have counts for
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An Assessment of Approximate Methods for Anharmonic Free Energies
Venkat Kapil, Edgar Engel, Mariana Rossi +1
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a har…
Generalized convex hull construction for materials discovery
Andrea Anelli, Edgar A. Engel, Chris J. Pickard +1
High-throughput computational materials searches generate large databases of locally-stable structures. Conventionally, the needle-in-a-haystack search for the few experimentally-s…
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice
Edgar A. Engel, Bartomeu Monserrat, Richard J. Needs
Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-order…