کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
503328 863764 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Order-N first-principles calculations with the conquest code
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Order-N first-principles calculations with the conquest code
چکیده انگلیسی

We summarize the principles underlying the conquest code for first-principles modeling of systems containing many thousands of atoms. Very recent technical developments implemented in the code are outlined. We give illustrations of physical systems currently being studied with the code, ranging from biologically important molecules to Ge hut clusters on Si (001). Our studies of hut clusters require structural relaxation of systems of over 20,000 atoms using electronically self-consistent density-functional theory.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 177, Issues 1–2, July 2007, Pages 14–18
نویسندگان
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