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Point defect dynamics in bcc metals
Joerg Rottler, David J. Srolovitz, Roberto Car
We present an analysis of the time evolution of self-interstitial atom and vacancy (point defect) populations in pure bcc metals under constant irradiation flux conditions. Mean-fi…
Density functional theory of dissipative systems
Kieron Burke, Roberto Car, Ralph Gebauer
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. F…
Current in open quantum systems
Ralph Gebauer, Roberto Car
We show that a dissipative current component is present in the dynamics generated by a Liouville-master equation, in addition to the usual component associated with Hamiltonian evo…
Strongly Non-Arrhenius Self-Interstitial Diffusion in Vanadium
Luis A. Zepeda-Ruiz, Joerg Rottler, Seungwu Han +3
We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular dynamics simulations. The <111>-split interstitials are observed to diffuse one-dimensionally at low…