density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
From the 1 of 93 linked papers with an AI index.
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cond-mat.mtrl-sci2011★ 234 cited
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
Biswajit Santra, Jiří Klimeš, Dario Alfè +5
The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H)…
quant-ph2011★ 38 cited
Momentum distribution, vibrational dynamics and the potential of mean force in ice
Lin Lin, Joseph A. Morrone, Roberto Car +1
By analyzing the momentum distribution obtained from path integral and phonon calculations we find that the protons in hexagonal ice experience an anisotropic quasi-harmonic effect…