نتایج جستجو برای: exchange correlation

تعداد نتایج: 573589  

Journal: :Physica A: Statistical Mechanics and its Applications 2019

Journal: :Physical review 2021

The exact exchange-correlation (xc) kernel ${f}_{\text{xc}}(x,{x}^{\ensuremath{'}},\ensuremath{\omega})$ of linear response time-dependent density functional theory is computed over a wide range frequencies for three canonical one-dimensional finite systems. Methods used to ensure the numerical robustness ${f}_{\text{xc}}$ are set out. frequency dependence found be largely due its analytic stru...

Journal: :Physical review. A, Atomic, molecular, and optical physics 1996
Filippi Umrigar Gonze

Most approximate exchange-correlation functionals used within density-functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is useful since, for exchange, exact relations exist under uniform density scaling and spin scaling. In the past, accurate exchange-correlation potentials have b...

Journal: :International Journal of Research in Business and Social Science (2147- 4478) 2021

2012
D. Lu

The adiabatic-connection fluctuation-dissipation theorem (ACFDT) provides a formal frame work to treat the exchange-correlation energy. Under the random phase approximation (RPA), the effect of the exchange-correlation kernel is neglected, leading to the so-called EXX/RPA method. It has been shown that EXX/RPA yields overall a good description of structural properties of materials with differen...

Journal: :European Physical Journal B 2021

A theoretical methodology for exploring the conventional Bardeen–Cooper–Schrieffer (BCS) pairing instability superconductivity from a correlated normal phase all possible degrees of many-body correlation has been developed. The Gutzwiller projection scheme with parameter was made use in generating BCS state. variational thereafter implemented, leading to self-consistent equation superconducting...

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