Roberto Car

TL;DR: A fully self-consistent implementation of the density-dependent interatomic vdW functional of Tkatchenko and Scheffler is derived, revealing a nontrivial connection between electrostatics and long-range electron correlation effects.

TL;DR: In this article, the vibrational properties of vitreous SiO2 which are measured in neutron-scattering experiments are studied. But the results of the measurements differ in some cases up to a factor of 2 in absolute intensity.

TL;DR: The liquid state of carbon at low pressure is investigated in terms of density of states and conductivity calculations, showing that the system is a metal, in agreement with experiments reported last year.

TL;DR: In this article, the thermal conductivity of crystalline quartz in the high-temperature range was calculated using nonequilibrium molecular dynamics simulations and an empirical interatomic potential, showing that finite-size effects associated with the dynamics are not negligible, which implies that reliable results for the bulk thermal conductivities of quartz must be obtained by extrapolation to infinite sizes.

TL;DR: The results show that accurate density-functional theory calculations on systems with several hundred atoms are feasible with access to moderate computational resources.