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Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments

Jaramillo?Botero, Andres; Su, Julius; Qi, An; Goddard III, William A. (2010 Wiley Periodicals, Inc., 2011)

We describe the first principle-based electron force field (eFF) methodology for modeling the simultaneous dynamics of electrons and nuclei (eMD) evolving nonadiabatically under transient extreme conditions. We introduce ...