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Negative ions are not accurately represented in density functional approximations (DFAs) such as (semi-)local density functionals (LDA or GGA or meta-GGA). This is caused by the much too high orbital energies (not negative enough) with these DFAs compared to the exact Kohn-Sham values. Negative ions very often have positive DFA HOMO energies, hence are unstable. These problems do not occur with the exact Kohn-Sham potential, the anion HOMO energy then being equal to minus the electron affinity. It is therefore desirable to develop sufficiently accurate approximations to the exact Kohn-Sham potential. There are further beneficial effects on the orbital shapes and the density of using a good approximation to the the exact KS potential. Notably the unoccupied orbitals are not unduly diffuse, as they are in the Hartree-Fock model, with hybrid functionals, and even with (semi)local density functional approximations (LDFAs). We show that the recently developed B-GLLB-VWN approximation [Gritsenko et al., J. Chem. Phys. 144, 204114 (2016)] to the exact KS potential affords stable negative ions with HOMO orbital energy close to minus the electron affinity.
This article was published in the following journal.
Name: Journal of chemical theory and computation
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A technique for analysis of the chemical composition of molecules. A substance is bombarded with monochromatic ELECTRONS. Some of the electrons passing through the specimen will lose energy when they ionize inner shell electrons of the atoms in the specimen. The energy loss is element dependent. Analysis of the energy loss spectrum reveals the elemental composition of a specimen. ENERGY-FILTERED TRANSMISSION ELECTRON MICROSCOPY is a type of electron energy loss spectroscopy carried out in electron microscopes specially outfitted to analyze the spectrum of electron energy loss.
An analytical transmission electron microscopy method using an electron microscope fitted with an energy filtering lens. The method is based on the principle that some of the ELECTRONS passing through the specimen will lose energy when they ionize inner shell electrons of the atoms in the specimen. The amount of energy loss is dependent upon the element. Analysis of the energy loss spectrum (ELECTRON ENERGY-LOSS SPECTROSCOPY) reveals the elemental composition of a specimen. It is used analytically and quantitatively to determine which, how much of, and where specific ELEMENTS are in a sample. For example, it is used for elemental mapping of PHOSPHORUS to trace the strands of NUCLEIC ACIDS in nucleoprotein complexes.
Electron transfer through the cytochrome system liberating free energy which is transformed into high-energy phosphate bonds.
A copper-containing plant protein that is a fundamental link in the electron transport chain of green plants during the photosynthetic conversion of light energy by photophosphorylation into the potential energy of chemical bonds.
A nonspecific tumor-like inflammatory lesion in the ORBIT of the eye. It is usually composed of mature LYMPHOCYTES; PLASMA CELLS; MACROPHAGES; LEUKOCYTES with varying degrees of FIBROSIS. Orbital pseudotumors are often associated with inflammation of the extraocular muscles (ORBITAL MYOSITIS) or inflammation of the lacrimal glands (DACRYOADENITIS).