Repulsively diverging gradient of the density functional in the reduced density matrix functional theory

Part I Reduced Density Matrix Functional Theory

From Density Functional Theory to Density Matrix Functional Theory

Coupled cluster methods are considered among the most accurate tools in electronic structure theory. Nonetheless relatively limited attempt seems to have been made to extend their applicability to the description of the core-excitation phenomena that are behind largely used spectroscopic techniques like x-ray absorption spectroscopy and x-ray circular dichroism. As a first step to redeem for su...

the effect of functional/notional approach on the proficiency level of efl learners and its evaluation through functional test

in fact, this study focused on the following questions: 1. is there any difference between the effect of functional/notional approach and the structural approaches to language teaching on the proficiency test of efl learners? 2. can a rather innovative language test referred to as "functional test" ge devised so so to measure the proficiency test of efl learners, and thus be as much reliable an...

Generalized Pauli constraints in reduced density matrix functional theory.

Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of...

the effect of traffic density on the accident externality from driving the case study of tehran

در این پژوهش به بررسی اثر افزایش ترافیک بر روی تعداد تصادفات پرداخته شده است. به این منظور 30 تقاطع در شهر تهران بطور تصادفی انتخاب گردید و تعداد تصادفات ماهیانه در این تقاطعات در طول سالهای 89-90 از سازمان کنترل ترافیک شهر تهران استخراج گردید و با استفاده از مدل داده های تابلویی و نرم افزار eviews مدل خطی و درجه دوم تخمین زده شد و در نهایت این نتیجه حاصل شد که تقاطعات پر ترافیک تر تعداد تصادفا...