Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

Widely employed Near-Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy probes a system by excitation of core electrons to unoccupied states. A variety of different methodologies are available to simulate corresponding spectra from first-principles. Core-level occupation constraints within g...

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