نتایج جستجو برای: electron localization function

تعداد نتایج: 1602634  

Journal: :Physical review 2021

The influence of disorder on the critical electron states in a quasiperiodic lattice is subject intense research. In this work, we report occurrence Anderson localization an icosahedral (i) polygrain quasicrystal Al-Pd-Re due to site using hard x-ray photoemission spectroscopy, resistivity, and density functional theory (DFT). Photoemission spectroscopy shows that enhanced at Fermi level $i$-Al...

Journal: :The Journal of chemical physics 2017
Jaron T Krogel P R C Kent

Growth in computational resources has lead to the application of real space diffusion quantum Monte Carlo to increasingly heavy elements. Although generally assumed to be small, we find that when using standard techniques, the pseudopotential localization error can be large, on the order of an electron volt for an isolated cerium atom. We formally show that the localization error can be reduced...

Journal: :Progress of Theoretical Physics Supplement 1985

Journal: :Philosophical Transactions of the Royal Society B: Biological Sciences 2005

Journal: :Journal of the American Chemical Society 2015

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