کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6964796 1452368 2018 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Recent developments in libxc - A comprehensive library of functionals for density functional theory
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نرم افزار
پیش نمایش صفحه اول مقاله
Recent developments in libxc - A comprehensive library of functionals for density functional theory
چکیده انگلیسی
libxc is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, libxc is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: SoftwareX - Volume 7, January–June 2018, Pages 1-5
نویسندگان
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