Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional
نویسندگان
چکیده
منابع مشابه
Quantum Monte Carlo analysis of exchange and correlation in the strongly inhomogeneous electron gas.
We use the variational quantum Monte Carlo method to calculate the density-functional exchange-correlation hole n(xc), the exchange-correlation energy density e(xc), and the total exchange-correlation energy E(xc) of several strongly inhomogeneous electron gas systems. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the no...
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V. U. Nazarov,1,2 I. V. Tokatly,3,4 S. Pittalis,5 and G. Vignale5 1Research Center for Applied Sciences, Academia Sinica, Taipei 115, Taiwan 2Department of Physical Chemistry, Far-Eastern National Technical University, Vladivostok, Russia 3Nano-Bio Spectroscopy group and ETSF Scientific Development Centre, Departamento de Física de Materiales, Centro de Física de Materiales CSIC-UPV/EHU-MPC, Un...
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شناسایی مخاطرات در واحد 400 پالایشگاه گاز پارسیان. در این پروزه با بکارگیری از تکنیک hazop به شناسا یی مخاطرات ، انحرافات ممکن و در صورت لزوم ارایه راهکارهای مناسب جهت افزایش ایمنی فرا یند پرداخته میگردد. شرایط عملیاتی مخاطره آمیز نظیر فشار و دمای بالا و وجود ترکیبات مختلف سمی و قابل انفجار در واحدهای پالایش گاز، ضرورت توجه به موارد ایمنی در این چنین واحدهایی را مشخص می سازد. مطالعه hazop یک ر...
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Density-functional theory (DFT) is based on two pivotal theorems due to Hohenberg and Kohn [1]. The first theorem states that the ground-state density ρ(r) of a system of electrons uniquely determines the Hamiltonian and hence all properties that can be derived from it. Using mathematical language we can say that the total electronic energy of the system is a functional of the electron density,
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2002
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.65.193106