73 citations · 259 across the 7 of their papers we have counts for
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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…
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…
A path-integral molecular dynamics simulation of diamond
Rafael Ramirez, Carlos P. Herrero, Eduardo R. Hernandez
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and tot…