All-electron calculations with finite elements
نویسندگان
چکیده
منابع مشابه
All-electron Density Functional Theory and Time- Dependent Density Functional Theory with Finite Elements
The density functional theory (DFT) has become the workhorse in electronic structure calculations. Its success derives from the ability to produce accurate results with reasonable computational effort. The drawback of the DFT is that in principle it is bound to the ground-state properties. However, the time-dependent DFT (TDDFT) extends the applicatibility of the DFT to excited states. In recen...
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We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbin...
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ژورنال
عنوان ژورنال: PAMM
سال: 2012
ISSN: 1617-7061
DOI: 10.1002/pamm.201210165