Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3
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The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science.
Despite this success, hybrid functionals have the drawback of containing undetermined parameters.
To overc ...
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...
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Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...
The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...
