نتایج جستجو برای: density functional theory dmf

تعداد نتایج: 1660248  

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه ارومیه 1377

the methods which are used to analyze microstrip antennas, are divited into three categories: empirical methods, semi-empirical methods and full-wave analysis. empirical and semi-empirical methods are generally based on some fundamental simplifying assumptions about quality of surface current distribution and substrate thickness. thses simplificatioms cause low accuracy in field evaluation. ful...

Journal: :Journal of Physics: Conference Series 2012

Journal: :Annual Review of Physical Chemistry 2021

Kohn-Sham density functional theory with the available exchange–correlation functionals is less accurate for strongly correlated systems, which require a multiconfigurational description as zero-order function, than weakly and of spin densities do not accurately predict energies many systems when one uses wave functions symmetry. Furthermore, adding correlation to reference energy can lead doub...

Journal: :International Journal of Quantum Chemistry 2012

Journal: :The Journal of Chemical Physics 2012

Journal: :Annals of Chemical Science Research 2020

Journal: :Journal of Statistical Mechanics: Theory and Experiment 2021

Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature these systems is the presence two very distinct interactions scales (intra- and inter-molecular), as such proper description both effects critical to accuracy calculations. Current SDFT applications utilize same approximation scheme ...

Journal: :Physical review 2022

Conditional probability density functional theory (CP-DFT) determines the ground-state energy of a many-electron system by finding conditional from parallelizable series Kohn-Sham DFT calculations. By directly calculating densities, authors bypass need for an approximate exchange-correlation (XC) functional. CP-DFT is formally exact, but potentials are used in practice. We explore suitable appr...

Journal: :Journal of Physics A: Mathematical and General 1998

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