2 citations · 2 across the 2 of their papers we have counts for
5 papers
Computer simulation of quantum melting in hydrogen clusters
Stefano Baroni, Saverio Moroni
We introduce a new criterion--based on multipole dynamical correlations calculated within Reptation Quantum Monte Carlo--to discriminate between a melting vs. freezing behavior in…
Electron localization in pure and defective ceria by a unified LDA+U approach
Stefano Fabris, Stefano de Gironcoli, Stefano Baroni
The electronic and structural properties of pure and defective cerium oxide are investigated using a unified LDA+U approach which allows to treat the different valence states of Ce…
Effects of disorder on the optical properties of the (Zn,Mg)(S,Se) quaternary alloy
Antonino Marco Saitta, Stefano de Gironcoli, Stefano Baroni
The electronic and optical properties of (Zn,Mg)(S,Se) wide-gap solid solutions are studied using ab initio techniques and starting from the previously determined atomistic structu…
Reptation Quantum Monte Carlo
S. Baroni, S. Moroni
We present an elementary and self-contained account of the analogies existing between classical diffusion and the imaginary-time evolution of quantum systems. These analogies are u…
Anharmonic decay of phonons in semiconductors from first-principles calculations
Alberto Debernardi, Stefano Baroni, Elisa Molinari
The anharmonic contribution to phonon lifetime and its temperature dependence is calculated from first principle in C, Si and Ge using third-order density-functional perturbation t…