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cond-mat.mtrl-sci2005
Point defect concentrations in metastable Fe-C alloys
Clemens J. Foerst, Jan Slycke, Krystyn J. Van Vliet +1
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials domi…
cond-mat.mtrl-sci2005
Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction
Xiaofeng Qian, Ju Li, Xi Lin +1
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time…