73 citations · 259 across the 7 of their papers we have counts for
7 papers
Molecular hydrogen in silicon: A path-integral simulation
Carlos P. Herrero, Rafael Ramirez
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were…
Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005
Carl McBride, Carlos Vega, Eva G. Noya +2
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for…
Path-integral molecular dynamics simulation of 3C-SiC
Rafael Ramirez, Carlos P. Herrero, Eduardo R. Hernandez +1
Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanic…
Diffusion of muonium and hydrogen in diamond
Carlos P. Herrero, Rafael Ramirez
Jump rates of muonium and hydrogen in diamond are calculated by quantum transition-state theory, based on the path-integral centroid formalism. This technique allows us to study th…
Rare-gas solids under pressure: A path-integral Monte Carlo simulation
Carlos P. Herrero, Rafael Ramirez
Rare-gas solids (Ne, Ar, Kr, and Xe) under hydrostatic pressure up to 30 kbar have been studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. Result…
Hydrogen and muonium in diamond: A path-integral molecular dynamics simulation
Carlos P. Herrero, Rafael Ramirez, Eduardo R. Hernandez
Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of t…