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Rotational dynamics of CO solvated in small He clusters: a quantum Monte Carlo study
Paolo Cazzato, Stefano Paolini, Saverio Moroni +1
The rotational dynamics of CO single molecules solvated in small He clusters (CO@He_N) has been studied using Reptation Quantum Monte Carlo for cluster sizes up to N=30. Our result…
Structure, rotational dynamics, and superfluidity of small OCS-doped He clusters
Saverio Moroni, Antonio Sarsa, Stefano Fantoni +2
The structural and dynamical properties of OCS molecules solvated in Helium clusters are studied using reptation quantum Monte Carlo, for cluster sizes n=3-20 He atoms. Computer si…
Magnons in real materials from density-functional theory
Ralph Gebauer, Stefano Baroni
We present an implementation of the adiabatic spin-wave dynamics of Niu and Kleinman. This technique allows to decouple the spin and charge excitations of a many-electron system us…
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…
Temperature dependent surface relaxations of Ag(111)
Jianjun Xie, Stefano de Gironcoli, Stefano Baroni +1
The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the…
The surface chemistry of metal-oxygen interactions: a first-principles study of O:Rh(110)
Kurt Stokbro, Stefano Baroni
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wa…