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

The Journal of Chemical Physics
Georg S Michelitsch, Karsten Reuter

Abstract

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 ground-state Density-Functional Theory represent a numerically most efficient means to this end that provides access to large systems, examples being surface adsorption, proteins, polymers, liquids, and buried, condensed phase interfaces (e.g., solid-liquid and solid-solid). Here, we systematically investigate the performance of different realizations of this approximate approach through the simulation of K-edge NEXAFS-spectra of a set of carbon and nitrogen-containing organic molecules. Variational collapse to the ground state and oscillatory convergence are the major complications of these approximate computational protocols. We present a modified version of the maximum-overlap method to achieve a self-consistent inclusion of electrons in virtual states for systems where convergence is hampered due to degeneracies. Our results demonstrate that reliable spectra allowing for a semi-quantitative analysis of experimental data are alread...Continue Reading

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Citations

Sep 2, 2020·Physical Chemistry Chemical Physics : PCCP·Weijie HuaYi Luo
Sep 24, 2020·The Journal of Chemical Physics·Levi KellerDorothea Golze
Feb 6, 2021·Journal of Chemical Theory and Computation·Thomas FranssonAndreas Dreuw
Jan 9, 2021·The Journal of Chemical Physics·Megan Simons, Devin A Matthews
Jan 23, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Benedikt KleinReinhard Maurer
Mar 9, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Benedikt P KleinReinhard J Maurer
Apr 21, 2021·The Journal of Physical Chemistry Letters·Vinícius Wilian D CruzeiroFrancesco Paesani
Jul 10, 2020·Journal of Chemical Theory and Computation·Kevin Carter-Fenk, John M Herbert
Feb 12, 2020·The Journal of Physical Chemistry Letters·Dorothea GolzePatrick Rinke
Nov 15, 2019·The Journal of Physical Chemistry Letters·Fabrizio OrlandoMarkus Ammann
Sep 4, 2021·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Anja AarvaTomi Laurila
Sep 3, 2021·The Journal of Chemical Physics·Evgeny EpifanovskyAnna I Krylov
Sep 23, 2021·The Journal of Physical Chemistry Letters·J Matthias KahkJohannes Lischner

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