Roberto Car

TL;DR: Following a recent path integral Car-Parrinello molecular dynamics study, data were successfully interpreted in terms of an anisotropic Gaussian model, with a statistical accuracy comparable to that of the model independent scheme used previously, but providing more detailed information on the three dimensional potential energy surface experienced by the proton.

TL;DR: In this paper, the x-ray absorption spectra of liquid water under ambient conditions and of hexagonal ice close to melting were calculated using a static GW approach that includes approximately inhomogeneous screening effects.

TL;DR: Martelli et al. as discussed by the authors employed a sensitive local order metric (LOM) to investigate the molecular-level structure of water during the isothermal compression of hexagonal ice and low-density amorphous (LDA) ice at low temperatures.

TL;DR: The density functional theory (DFT) has been used extensively for electronic structure analysis in condensed phase and complex molecular environments as discussed by the authors, and is the method of choice for first-principles electronic structure calculations.

TL;DR: The results of total-energy calculations with a number of different Gaussian-orbital basis sets are presented for several defects in silicon, including the silicon lattice vacancy and the silicon self-interstitial, with particular attention to the convergence of the total energy with respect to the number of atoms included in the defect cluster on which the Green’s matrix is represented.