132 citations · 473 across the 10 of their papers we have counts for
10 papers
A simple Chain-of-States method in acceleration space for the efficient location of Minimum Energy Paths
E. R. Hernandez, C. P. Herrero, J. M. Soler
We describe a robust and efficient chain-of-states method for computing Minimum Energy Paths~(MEPs) associated to barrier-crossing events in poly-atomic systems. The path is parame…
Anomalous melting behavior of solid hydrogen at high pressures
Hanyu Liu, E. R. Hernandez, Jun Yan +1
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseo…
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…
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…
On the nature of the melting line of bcc sodium
Eduardo R. Hernandez, Jorge Iniguez
Recent experiments have obtained the melting line of sodium up to pressures of about 130 GPa, finding that the melting line from the {\em bcc} phase reaches a maximum at a temperat…