BETTERXPS: Guiding Peak Assignment in Photoelectron Spectroscopy

with ab-initio Simulations

Resources

	Here you can find links to various kinds of resources (articles, databases, electronic structure codes) that could be useful to someone who is interested in calculating core electron binding energies. The list was last updated on the 14th of March, 2024. Feel free to contact juhan.matthias.kahk@ut.ee with suggestions for improvements and/or additions.

	Codes for performing ΔSCF calculations
	FHI-aims website, manual NWChem website, manual Dirac website, manual Q-Chem website, manual CASTEP website, manual VASP website, manual

	Experimental core electron binding energies
	Electron binding energy table (elements in their natural forms) pdf NIST XPS Database website Compilation of core electron binding energies from gas phase XPS (Jolly et al.) DOI

	Photoionization cross-sections and sensitivity factors
	Scofield link Yeh & Lindau DOI Trzhaskovskaya & Yarzhemsky DOI, DOI Elettra WebCrossSections (digitized Yeh & Lindau cross-sections) link Sensitivity factors for XPS and HAXPES link Digitized cross-sections from various sources are also available at the Applied X-ray Spectroscopy group website (A. Regoutz, UCL) link Also check out Galore: simulating valence level XPS spectra using pDOS data from ab-inition calculations and tabulated photoionization cross-sections. DOI

	Literature: ΔSCF calculations of core electron binding energies (articles by members of the BETTERXPS team)
	Calculating absolute core electron binding energies from first principles Kahk & Lischner, Phys. Rev. Materials 3, 100801(R) (2019) ΔSCF method applied to periodic solids Kahk et al., J. Phys. Chem. Lett. 12, 9353 (2021) ΔSCF method applied to gas phase compounds of 1st row transition metals Kahk & Lischner, Faraday Discuss. 236, 364 (2022) ΔSCF calculations: further developments of the formalism for periodic solids Kahk & Lischner, J. Chem. Theory Comput. 19, 3276 (2023) ΔSCF method: the "nuts and bolts" of practical calculations Klein, Hall, Maurer, J. Phys.: Condens. Matter 33, 154005 (2021) ΔSCF method: applications to molecules on metal surfaces Hall, Klein, Maurer, J. Phys. Chem. C 127, 1870 (2023)

	Literature: articles on ΔSCF calculations (other groups / authors)
	Original demonstration of the ΔSCF method (P.S. Bagus) Bagus, Phys. Rev. 139, A619 (1965) The theoretical basis of the ΔSCF method Yang and Ayers: Yang and Ayers, arXiv:2403.04604v1 (2024) Articles by Pueyo Bellafont, Viñes, and Illas: Performance of TPSS: Pueyo Bellafont et al., J. Chem. Theory Comput. 12, 324 (2016) Evaluating the ΔSCF implemenation in VASP: Pueyo Bellafont et al., J. Comput. Chem. 38, 518 (2017) Review article from 2018: Viñes et al., Phys. Chem. Chem. Phys. 20, 8403 (2018) Articles by Hait and Head-Gordon: Square gradient minimization: Hait and Head-Gordon, J. Chem. Theory Comput. 16, 1699 (2020) Core ionization and excitation (ΔSCF and ROKS) Hait and Head-Gordon, J. Phys. Chem. Lett. 11, 775 (2020) Core level spectra of radicals: Hait et al., J. Chem. Phys. 153, 134108 (2020) Orbital optimized DFT for excited states (review): Hait and Head-Gordon, J. Phys. Chem. Lett. 12, 4517 (2021) Doctoral thesis of Diptarka Hait: A Density Functional Odyssey Beyond Ground State Energies

	Literature: localized vs delocalized core holes
	Significant early works: Snyder, J. Chem. Phys. 55, 95 (1971) Bagus and Schaefer, J. Chem. Phys. 56, 224 (1972) Cederbaum and Domcke, J. Chem. Phys. 66, 5084 (1977) Experimental detection of delocalized core hole states in N2: Ueda et al., Eur. Phys. J. Special Topics 169, 95 (2009) To be or not to be localized? Ueda et al., Science 320, 884 (2008) Some considerations about vibronic coupling and core holes on inequivalent atoms: Dobrodey et al., J. Phys. Chem. A 102, 9405 (1998)

	Literature: relativistic effects for core electron binding energies
	X2C (as implemented in Q-Chem) Cunha et al., J. Phys. Chem. Lett. 13, 3438 (2022) Scaled ZORA (calculations performed in FHI-aims) Kahk et al., Phys. Rev. Materials 3, 100801(R) (2019) Relativistic correction scheme for core electron binding energies from GW Keller et al., J. Chem. Phys. 153, 114110 (2020) Four-component Dirac HF vs non-relativistic HF for isolated atoms: B, C, N, O, F Pueyo Bellafont et al., J. Chem. Theory Comput. 12, 324 (2016) Early works: Mukherjee and Chong: Mukherjee et al., Chem. Phys. Lett. 120, 163 (1985) based on the results of Pekeris: Pekeris, Phys. Rev. 112, 1649 (1958) Examples of fully relativistic ΔSCF calculations of core electron binding energies: Jorn Thyssen PhD thesis: Development and Applications of Methods for Correlated Relativistic Calculations of Molecular Properties L₃ ionization and excitations in UO₂²⁺, OUN⁺, UN₂: South et al., Phys. Chem. Chem. Phys. 18, 21010 (2016)

	Literature: basis sets
	Development of Gaussian basis sets for ΔSCF calculations: Ambroise and Jensen: Ambroise et al., J. Chem. Theory Comput. 15, 325 (2019) Hanson-Heine, Georege and Besley: Hanson-Heine et al., Chem. Phys. Lett. 699, 279 (2018) Qian, Crumlin and Prendergast: Qian et al., Phys. Chem. Chem. Phys. 24, 2243 (2022) Basis set requirements for calculations using correlated wave function methods Ambroise et al., J. Chem. Theory Comput. 17, 2832 (2021) Basis set requirements for molecular core-level GW calculations Mejia-Rodriquez et al., J. Chem. Theory Comput. 18, 4919 (2022)

	Literature: other theoretical approaches: GW, CC, ...
	Core electron binding energies from GW GW calculations for core states in FHI-aims Golze et al., J. Chem. Theory Comput. 14, 4856 (2018) Accurate core-level binding energies from GW Golze et al., J. Phys. Chem. Lett. 11, 1840 (2020) Benchmark of GW methods for core-level binding energies Li et al., J. Chem. Theory Comput. 18, 7570 (2022) GW calculations of core electron binding energies in periodic solids Aoki and Ohno, J. Phys.: Condens. Matter 30, 21LT01 (2018) Zhu and Chan, J. Chem. Theory Comput. 17, 727 (2021) Equation-of-motion coupled cluster methods Vidal et al., J. Chem. Theory Comput. 15, 3117 (2019) Park et al., J. Chem. Phys. 151, 164117 (2019) Liu et al., J. Chem. Theory Comput. 15, 1642 (2019) Δ-methods based on coupled cluster theory Zheng et al., Phys. Chem. Chem. Phys. 24, 13587 (2022) Arias-Martinez et al., Phys. Chem. Chem. Phys. 24, 20728 (2022) Zheng et al., J. Chem. Theory Comput. 15, 4945 (2019)

	ISO standards, general guides to XPS, and other resources
	ISO standard: vocabulary used in surface chemical analysis ISO 18115-1:2013(E) NPL guide to X-ray Photoelectron Spectroscopy Link