Higher-order adaptive finite-element methods for orbital-free density functional theory
نویسندگان
چکیده
منابع مشابه
Higher-order adaptive finite-element methods for orbital-free density functional theory
In the present work, we study various numerical aspects of higher-order finite-element discretizations of the non-linear saddle-point formulation of orbital-free density-functional theory. We first investigate the robustness of viable solution schemes by analyzing the solvability conditions of the discrete problem. We find that a staggered solution procedure where the potential fields are compu...
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ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 2012
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2012.04.036