pith. sign in

arxiv: 2606.09440 · v2 · pith:C2UYSCOWnew · submitted 2026-06-08 · ❄️ cond-mat.mtrl-sci

First-principles description of pumped inelastic X-ray scattering: example of K-edge RIXS in graphite

Elias Richter , Benedikt Maurer , Claudia Draxl This is my paper

Pith reviewed 2026-06-27 15:36 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords resonant inelastic x-ray scatteringRIXSK-edgegraphiteoptically pumpedBethe-Salpeter equationreal-time TDDFTnon-equilibrium
0
0 comments X

The pith

An ab initio framework calculates resonant inelastic X-ray scattering spectra in optically pumped materials by combining Bethe-Salpeter equation results with real-time time-dependent density-functional theory carrier distributions.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper develops a first-principles method to predict resonant inelastic X-ray scattering in materials driven out of equilibrium by optical pumping. It starts from the Kramers-Heisenberg formula expressed through Bethe-Salpeter equation solutions and inserts time-dependent carrier occupations taken from real-time time-dependent density-functional theory. The approach is applied to the carbon K-edge in graphite at several pump-probe delays, where it reproduces the measured angular variation of spectral weight in the pi- and sigma-derived regions.

Core claim

We present an ab initio framework for predicting resonant inelastic X-ray scattering (RIXS) in optically pumped materials. Our methodology is based on the Kramers-Heisenberg formula for the double-differential cross section formulated using the results of the Bethe-Salpeter equation (BSE) from many-body perturbation theory. To extend this approach to the time domain, we incorporate non-equilibrium charge-carrier distributions obtained from real-time, time-dependent density-functional theory (RT-TDDFT). Generalizing the RIXS implementation with respect to arbitrary polarizations allows us to consider different orientations of incoming and outgoing light. We demonstrate our method's capabiliti

What carries the argument

The Kramers-Heisenberg double-differential cross section expressed with Bethe-Salpeter equation eigenstates, extended by direct insertion of real-time time-dependent density-functional theory non-equilibrium occupations and generalized to arbitrary photon polarizations.

If this is right

  • RIXS spectra can be predicted for any chosen non-equilibrium carrier distribution corresponding to a specific optical-pump delay.
  • Angular dependence of scattering intensity in both pi- and sigma-orbital channels becomes accessible for arbitrary incoming and outgoing light polarizations.
  • The same workflow applies to other materials once their equilibrium Bethe-Salpeter solutions and real-time time-dependent density-functional theory trajectories are available.
  • Time-resolved RIXS maps of orbital-selective spectral weight evolution after optical excitation can be computed without empirical parameters.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • The method opens a route to interpret time-resolved RIXS data on ultrafast orbital dynamics in layered materials.
  • Similar combinations of many-body perturbation theory with real-time density-functional theory could be tested on other core-level spectroscopies such as X-ray absorption or emission under pumping.
  • Validation on additional pump-probe delays or different materials would test how far the direct-insertion approximation holds before core-hole or multiple-scattering corrections become necessary.

Load-bearing premise

Non-equilibrium carrier distributions from real-time time-dependent density-functional theory can be inserted directly into the equilibrium Bethe-Salpeter-based Kramers-Heisenberg formula without further corrections for core-hole lifetime or higher-order scattering.

What would settle it

Experimental RIXS spectra of optically pumped graphite at a chosen pump-probe delay that show angular dependencies in the pi- or sigma-derived regions differing substantially from the computed spectra.

Figures

Figures reproduced from arXiv: 2606.09440 by Benedikt Maurer, Claudia Draxl, Elias Richter.

Figure 1
Figure 1. Figure 1: Schema of the RIXS process. Starting from the [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: Workflow representing RIXS and tr-RIXS calcula [PITH_FULL_IMAGE:figures/full_fig_p003_2.png] view at source ↗
Figure 4
Figure 4. Figure 4: In-plane (ϵ xx M ) and out-of-plane (ϵ zz M) components of the optical (top) and C K-edge core (bottom) spectra of graphite including (BSE, red) and excluding (IPA, black) ex￾citonic effects. Brillouin zone. The characteristic peak structure of core-level absorp￾tion emerges only when electron–hole interactions are in￾cluded. The pronounced peak around 284 eV in the out￾of-plane direction, originates from … view at source ↗
Figure 5
Figure 5. Figure 5: RIXS spectra for the carbon K-edge of graphite [PITH_FULL_IMAGE:figures/full_fig_p005_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: Left: RIXS spectra for the carbon K-edge of graphite as a function of the energy loss for incoming polarization [PITH_FULL_IMAGE:figures/full_fig_p006_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: Left: Non-equilibrium RIXS spectra for the carbon K-edge of graphite as a function of the energy loss for polarizations [PITH_FULL_IMAGE:figures/full_fig_p007_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: Left: Non-equilibrium RIXS spectra for the carbon K-edge of graphite, obtained by pumping for 45 fs with a 266 nm [PITH_FULL_IMAGE:figures/full_fig_p008_8.png] view at source ↗
read the original abstract

We present an $\textit{ab initio}$ framework for predicting resonant inelastic X-ray scattering (RIXS) in optically pumped materials. Our methodology is based on the Kramers-Heisenberg formula for the double-differential cross section formulated using the results of the Bethe-Salpeter equation (BSE) from many-body perturbation theory. To extend this approach to the time domain, we incorporate non-equilibrium charge-carrier distributions obtained from real-time, time-dependent density-functional theory (RT-TDDFT). Generalizing the RIXS implementation with respect to arbitrary polarizations, allows us to consider different orientations of incoming and outgoing light. We demonstrate our method's capabilities by studying RIXS at the K-edge of graphite for various non-equilibrium charge-carrier distributions, representing different delay times after optical pumping. Our results reveal angular dependencies in $\pi$- and $\sigma$-orbital-derived spectral regions, in good agreement with experiment.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 1 minor

Summary. The manuscript presents an ab initio framework for resonant inelastic X-ray scattering (RIXS) in optically pumped materials. It formulates the Kramers-Heisenberg double-differential cross section using Bethe-Salpeter equation (BSE) results for the equilibrium excitonic states and matrix elements, then inserts non-equilibrium carrier distributions n_k(t) obtained from real-time time-dependent density-functional theory (RT-TDDFT). The method is generalized to arbitrary light polarizations and demonstrated on the carbon K-edge of graphite at various post-pump delay times, with reported angular dependencies in π- and σ-orbital spectral regions claimed to agree with experiment.

Significance. If the central approximation holds, the framework supplies a practical route to model time-resolved RIXS without a full non-equilibrium many-body treatment, which could aid interpretation of pump-probe experiments on carbon-based and related materials. The polarization generalization and use of standard, independently validated methods (BSE, RT-TDDFT) are strengths that would make the approach reusable if the insertion step is shown to be robust.

major comments (2)
  1. [Methodology] Methodology (description of time-domain extension): the direct substitution of RT-TDDFT-derived n_k(t) into the equilibrium BSE Kramers-Heisenberg formula treats the intermediate-state core-hole potential, lifetime broadening, and screening as identical to the ground-state case. This assumption is load-bearing for the claim that the framework applies to pumped materials, yet the manuscript supplies no quantitative test (e.g., variation of core-hole parameters with pump density or comparison against a corrected calculation) that the inserted occupations alone reproduce measured intensities.
  2. [Results] Results (angular-dependence comparison): the abstract and results claim 'good agreement with experiment' for angular dependencies in π- and σ-regions, but no metric (R², intensity ratios, or residual maps) is reported, nor is it shown that the non-equilibrium n_k(t) with fixed equilibrium core-hole parameters suffice once the pump populates π* states at densities that could alter valence screening.
minor comments (1)
  1. [Methodology] Notation for the time-dependent occupations n_k(t) and their insertion into the double-differential cross section should be written explicitly (e.g., as a modified sum over intermediate states) to clarify that no additional time-dependent screening is included.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the careful reading and constructive comments on our manuscript. We address the major comments point by point below.

read point-by-point responses

  1. Referee: [Methodology] Methodology (description of time-domain extension): the direct substitution of RT-TDDFT-derived n_k(t) into the equilibrium BSE Kramers-Heisenberg formula treats the intermediate-state core-hole potential, lifetime broadening, and screening as identical to the ground-state case. This assumption is load-bearing for the claim that the framework applies to pumped materials, yet the manuscript supplies no quantitative test (e.g., variation of core-hole parameters with pump density or comparison against a corrected calculation) that the inserted occupations alone reproduce measured intensities.

    Authors: We agree that the central approximation—using equilibrium BSE core-hole parameters and screening while inserting only the RT-TDDFT occupations—is load-bearing and is not accompanied by a quantitative sensitivity test in the current manuscript. This hybrid construction is adopted because a full non-equilibrium many-body treatment of the core-hole in the pumped system remains computationally prohibitive. In revision we will add an explicit paragraph in the methodology section stating the approximation, its physical motivation (locality of the core-hole versus delocalized valence response to the optical pump), and its expected limitations. We will also include a brief qualitative discussion of possible screening changes; a full quantitative benchmark against a corrected calculation is beyond the scope of the present work. revision: partial

  2. Referee: [Results] Results (angular-dependence comparison): the abstract and results claim 'good agreement with experiment' for angular dependencies in π- and σ-regions, but no metric (R², intensity ratios, or residual maps) is reported, nor is it shown that the non-equilibrium n_k(t) with fixed equilibrium core-hole parameters suffice once the pump populates π* states at densities that could alter valence screening.

    Authors: The manuscript presents the angular dependence through direct visual overlay with experimental data and describes the match as 'good agreement' on the basis of reproduced peak positions and polarization trends. No quantitative metric is provided. In the revised manuscript we will add quantitative measures (e.g., Pearson correlation coefficients between calculated and measured angular profiles in the π and σ regions) and will explicitly discuss the possible influence of pump-induced changes in valence screening on the reported intensities. revision: yes

Circularity Check

0 steps flagged

No circularity; derivation combines independent standard methods

full rationale

The paper's central step is to formulate the Kramers-Heisenberg cross section from equilibrium BSE results and then substitute non-equilibrium occupations n_k(t) obtained from a separate RT-TDDFT run. This substitution is an explicit modeling choice, not a redefinition or a fit to the target RIXS data. No equation reduces the output intensities to the input distributions by algebraic identity, no parameter is fitted to a subset of the RIXS spectra and then called a prediction, and no load-bearing uniqueness theorem or ansatz is imported from the authors' prior work. The reported angular dependencies therefore remain independent content of the combined calculation rather than tautological restatements of the inputs.

Axiom & Free-Parameter Ledger

0 free parameters · 3 axioms · 0 invented entities

The framework rests on standard many-body perturbation theory methods whose validity is assumed from prior literature; no new free parameters or invented entities are mentioned in the abstract.

axioms (3)
  • standard math Kramers-Heisenberg formula gives the double-differential cross section for RIXS
    Invoked in the abstract as the basis for the double-differential cross section.
  • domain assumption BSE from many-body perturbation theory supplies the necessary matrix elements for RIXS
    Abstract states the methodology is formulated using BSE results.
  • domain assumption RT-TDDFT supplies accurate non-equilibrium charge-carrier distributions at different delay times
    Abstract incorporates these distributions to extend the approach to the time domain.

pith-pipeline@v0.9.1-grok · 5696 in / 1505 out tokens · 18859 ms · 2026-06-27T15:36:03.736666+00:00 · methodology

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

88 extracted references · 40 canonical work pages

  1. [1]

    Zeitschrift fur Physik , year = 1925, month = 02, volume =

    \"U ber die Streuung von Strahlung durch Atome. Zeitschrift fur Physik , year = 1925, month = 02, volume =. doi:10.1007/BF02980624 , adsurl =

    work page doi:10.1007/bf02980624 1925

  2. [2]

    2021 , doi =

    Vorwerk, Christian Wolfgang , title =. 2021 , doi =

    2021

  3. [3]

    Journal of Physics: Condensed Matter , author=

    Exciting: A full-potential all-electron package implementing density-functional theory and many-body perturbation theory , volume=. Journal of Physics: Condensed Matter , author=. 2014 , month=. doi:10.1088/0953-8984/26/36/363202 , number=

    work page doi:10.1088/0953-8984/26/36/363202 2014

  4. [4]

    Christian Vorwerk , title =

  5. [5]

    Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the exciting code , volume =

    Vorwerk, Christian and Aurich, Benjamin and Cocchi, Caterina and Draxl, Claudia , year =. Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the exciting code , volume =. Electronic Structure , doi =

  6. [6]

    2021 , month =

    Rodrigues Pela, Ronaldo and Draxl, Claudia , title =. 2021 , month =. doi:10.1088/2516-1075/ac0c26 , url =

    work page doi:10.1088/2516-1075/ac0c26 2021

  7. [7]

    Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data , author =. Phys. Rev. Lett. , volume =. 2009 , month =. doi:10.1103/PhysRevLett.102.073005 , url =

    work page doi:10.1103/physrevlett.102.073005 2009

  8. [8]

    Ab initio high-energy excitonic effects in graphite and graphene , author =. Phys. Rev. B , volume =. 2010 , month =. doi:10.1103/PhysRevB.81.121405 , url =

    work page doi:10.1103/physrevb.81.121405 2010

  9. [9]

    Ab initio study of the optical absorption and wave-vector-dependent dielectric response of graphite , author =. Phys. Rev. B , volume =. 2004 , month =. doi:10.1103/PhysRevB.69.245419 , url =

    work page doi:10.1103/physrevb.69.245419 2004

  10. [10]

    Ab Initio Inclusion of Electron-Hole Attraction: Application to X-Ray Absorption and Resonant Inelastic X-Ray Scattering , author =. Phys. Rev. Lett. , volume =. 1998 , month =. doi:10.1103/PhysRevLett.80.794 , url =

    work page doi:10.1103/physrevlett.80.794 1998

  11. [11]

    X-ray absorption using the projector augmented-wave method and the Bethe-Salpeter equation , author =. Phys. Rev. B , volume =. 2022 , month =. doi:10.1103/PhysRevB.106.155133 , url =

    work page doi:10.1103/physrevb.106.155133 2022

  12. [12]

    The Journal of Physical Chemistry C , volume =

    Olovsson, Weine and Mizoguchi, Teruyasu and Magnuson, Martin and Kontur, Stefan and Hellman, Olle and Tanaka, Isao and Draxl, Claudia , title =. The Journal of Physical Chemistry C , volume =. 2019 , doi =

    2019

  13. [13]

    2025 , eprint=

    Ultrafast dynamics of vibronically dressed core-excitons in graphite: a femtosecond RIXS perspective , author=. 2025 , eprint=

    2025

  14. [14]

    a ki, Antti and P \

    Chernenko, Kirill and Kivim \" a ki, Antti and P \" a rna, Rainer and Wang, Weimin and Sankari, Rami and Leandersson, Mats and Tarawneh, Hamed and Pankratov, Vladimir and Kook, Mati and Kukk, Edwin and Reisberg, Liis and Urpelainen, Samuli and K \" a \" a mbre, Tanel and Siewert, Frank and Gwalt, Grzegorz and Sokolov, Andrey and Lemke, Stephanie and Alimo...

    work page doi:10.1107/s1600577521006032 2021

  15. [15]

    Electronic band structure of graphene from resonant soft x-ray spectroscopy: The role of core-hole effects , author =. Phys. Rev. B , volume =. 2012 , month =. doi:10.1103/PhysRevB.86.245430 , url =

    work page doi:10.1103/physrevb.86.245430 2012

  16. [16]

    and Qiao, Lu and Dykstra, Conner P

    Rossi, Thomas C. and Qiao, Lu and Dykstra, Conner P. and Rodrigues Pela, Ronaldo and Gnewkow, Richard and Wallick, Rachel F. and Burke, John H. and Nicholas, Erin and March, Anne Marie and Doumy, Gilles and Buchholz, D. Bruce and Deparis, Christiane and Z. Dynamic control of X-ray core-exciton resonances by Coulomb screening in photoexcited semiconductors...

    work page doi:10.1038/s43246-025-00909-w 2025

  17. [17]

    2026 , eprint=

    An exciting approach to theoretical spectroscopy , author=. 2026 , eprint=

    2026

  18. [18]

    Ament and Michel Van Veenendaal and Thomas P

    Luuk J.P. Ament and Michel Van Veenendaal and Thomas P. Devereaux and John P. Hill and Jeroen Van Den Brink , doi =. Resonant inelastic x-ray scattering studies of elementary excitations , volume =. Reviews of Modern Physics , month =

  19. [19]

    J. A. Carlisle and Eric L. Shirley and L. J. Terminello and J. J. Jia and T. A. Callcott and D. L. Ederer and R. C.C. Perera and F. J. Himpsel , doi =. Band-structure and core-hole effects in resonant inelastic soft-x-ray scattering: Experiment and theory , volume =. Physical Review B , month =

  20. [20]

    J. A. Carlisle and Eric L. Shirley and E. A. Hudson and L. J. Terminello and T. A. Callcott and J. J. Jia and D. L. Ederer and R. C.C. Perera and F. J. Himpsel , doi =. Probing the Graphite Band Structure with Resonant Soft-X-Ray Fluorescence , volume =. Physical Review Letters , month =

  21. [21]

    Physical Review B , keywords =

    Theory for time-resolved resonant inelastic x-ray scattering , volume =. Physical Review B , keywords =. doi:10.1103/PhysRevB.99.104306 , author =

    work page doi:10.1103/physrevb.99.104306

  22. [22]

    C. D. Dashwood and A. Geondzhian and J. G. Vale and A. C. Pakpour-Tabrizi and C. A. Howard and Q. Faure and L. S.I. Veiga and D. Meyers and S. G. Chiuzbǎian and A. Nicolaou and N. Jaouen and R. B. Jackman and A. Nag and M. García-Fernández and Ke Jin Zhou and A. C. Walters and K. Gilmore and D. F. McMorrow and M. P.M. Dean , doi =. Probing Electron-Phonon...

  23. [23]

    M. S. Dresselhaus and G. Dresselhaus , doi =. Intercalation compounds of graphite , volume =. Advances in Physics , month =

  24. [24]

    Demonstration of resonant inelastic x-ray scattering as a probe of exciton-phonon coupling , volume =

    Andrey Geondzhian and Keith Gilmore , doi =. Demonstration of resonant inelastic x-ray scattering as a probe of exciton-phonon coupling , volume =. Physical Review B , month =

  25. [25]

    Quantifying vibronic coupling with resonant inelastic X-ray scattering , volume =

    Keith Gilmore , doi =. Quantifying vibronic coupling with resonant inelastic X-ray scattering , volume =. Physical Chemistry Chemical Physics , pages =

  26. [26]

    Grüneis and C

    A. Grüneis and C. Attaccalite and T. Pichler and V. Zabolotnyy and H. Shiozawa and S. L. Molodtsov and D. Inosov and A. Koitzsch and M. Knupfer and J. Schiessling and R. Follath and R. Weber and P. Rudolf and L. Wirtz and A. Rubio , doi =. Electron-electron correlation in graphite: A combined angle-resolved photoemission and first-principles study , volum...

  27. [27]

    Bethe-Salpeter Equation Approach for Calculations of X-ray Spectra , year =

    John Vinson , school =. Bethe-Salpeter Equation Approach for Calculations of X-ray Spectra , year =

  28. [28]

    Electronic excitations: density-functional versus many-body Green’s-function approaches , volume =

    Giovanni Onida and Lucia Reining and Angel Rubio , doi =. Electronic excitations: density-functional versus many-body Green’s-function approaches , volume =. Reviews of Modern Physics , month =

  29. [29]

    Time-Resolved Resonant Inelastic X-ray Scattering of Graphite from First Principles , year =

    Elias Richter , school =. Time-Resolved Resonant Inelastic X-ray Scattering of Graphite from First Principles , year =

  30. [30]

    Louie , doi =

    Michael Rohlfing and Steven G. Louie , doi =. Electron-hole excitations and optical spectra from first principles , volume =. Physical Review B , month =

  31. [31]

    Shirley , doi =

    E.L. Shirley , doi =. Core and final-state excitonic effects and resonant inelastic X-ray scattering in s–p bonded solids , volume =. Journal of Physics and Chemistry of Solids , month =

  32. [32]

    Shirley and J.A

    Eric L. Shirley and J.A. Soininen and G.P. Zhang and J.A. Carlisle and T.A. Callcott and D.L. Ederer and L.J. Terminello and R.C.C. Perera , doi =. Modeling final-state interaction effects in inelastic X-ray scattering from solids: resonant and non-resonant , volume =. Journal of Electron Spectroscopy and Related Phenomena , month =

  33. [33]

    Ugeda and Aaron J

    Miguel M. Ugeda and Aaron J. Bradley and Su-Fei Shi and Felipe H. da Jornada and Yi Zhang and Diana Y. Qiu and Wei Ruan and Sung-Kwan Mo and Zahid Hussain and Zhi-Xun Shen and Feng Wang and Steven G. Louie and Michael F. Crommie , doi =. Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor , volu...

  34. [34]

    Laura Urquiza and Matteo Gatti and Francesco Sottile , month =

    M. Laura Urquiza and Matteo Gatti and Francesco Sottile , month =. Connections between resonant inelastic x-ray scattering and complementary x-ray spectroscopies: probing excitons at Al K and L _1 edges of -Al _2 O _3 , url =

  35. [35]

    Resonant x-ray emission of hexagonal boron nitride , volume =

    John Vinson and Terrence Jach and Matthias Müller and Rainer Unterumsberger and Burkhard Beckhoff , doi =. Resonant x-ray emission of hexagonal boron nitride , volume =. Physical Review B , month =

  36. [36]

    Resonant x-ray emission and valence-band lifetime broadening in LiNO3 , volume =

    John Vinson and Terrence Jach and Matthias Müller and Rainer Unterumsberger and Burkhard Beckhoff , doi =. Resonant x-ray emission and valence-band lifetime broadening in LiNO3 , volume =. Physical Review B , month =

  37. [37]

    Christian Vorwerk and Francesco Sottile and Claudia Draxl , title =. Phys. Chem. Chem. Phys. 2022. doi:10.1039/D2CP00994C

    work page doi:10.1039/d2cp00994c 2022

  38. [38]

    Christian Vorwerk and Francesco Sottile and Claudia Draxl , title =. Phys. Rev. Res. , volume =. 2020 , month =

    2020

  39. [39]

    Development of Polarization Analysis of Resonant Inelastic X-Ray Scattering , year =

    Xuan Gao , school =. Development of Polarization Analysis of Resonant Inelastic X-Ray Scattering , year =

  40. [40]

    Dynamical changeover of core exciton state of graphite and resonant x-ray emission spectrum: From shallow to deep level with symmetry breaking , volume =

    Akira Yasui and Yosuke Kayanuma and Satoshi Tanaka and Yoshihisa Harada , doi =. Dynamical changeover of core exciton state of graphite and resonant x-ray emission spectrum: From shallow to deep level with symmetry breaking , volume =. Physical Review B , month =

  41. [41]

    Green and Mario Ulises Delgado-Jaime and Mahnaz Ghiasi and Thorsten Schmitt and Matti M

    Ru Pan Wang and Boyang Liu and Robert J. Green and Mario Ulises Delgado-Jaime and Mahnaz Ghiasi and Thorsten Schmitt and Matti M. Van Schooneveld and Frank M.F. De Groot , doi =. Charge-Transfer Analysis of 2p3d Resonant Inelastic X-ray Scattering of Cobalt Sulfide and Halides , volume =. Journal of Physical Chemistry C , month =

  42. [42]

    Ghiringhelli and M

    G. Ghiringhelli and M. Matsubara and C. Dallera and F. Fracassi and R. Gusmeroli and A. Piazzalunga and A. Tagliaferri and N. B. Brookes and A. Kotani and L. Braicovich , doi =. NiO as a test case for high resolution resonant inelastic soft x-ray scattering , volume =. Journal of Physics: Condensed Matter , month =

  43. [43]

    Resonant inelastic x-ray scattering spectra for electrons in solids , volume =

    Akio Kotani and Shik Shin , doi =. Resonant inelastic x-ray scattering spectra for electrons in solids , volume =. Reviews of Modern Physics , month =

  44. [44]

    Nuovo Cimento Rivista Serie , year =

    Application of the Green's functions method to the study of the optical properties of semiconductors. Nuovo Cimento Rivista Serie , year =. doi:10.1007/BF02725962 , adsurl =

    work page doi:10.1007/bf02725962

  45. [45]

    New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem , author =. Phys. Rev. , volume =. 1965 , month =. doi:10.1103/PhysRev.139.A796 , url =

    work page doi:10.1103/physrev.139.a796 1965

  46. [46]

    Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies , author =. Phys. Rev. B , volume =. 1986 , month =. doi:10.1103/PhysRevB.34.5390 , url =

    work page doi:10.1103/physrevb.34.5390 1986

  47. [47]

    Louie , doi =

    Michael Rohlfing and Steven G. Louie , doi =. Electron-Hole Excitations in Semiconductors and Insulators , volume =. Physical Review Letters , month =

  48. [48]

    A Relativistic Equation for Bound-State Problems , author =. Phys. Rev. , volume =. 1951 , month =. doi:10.1103/PhysRev.84.1232 , url =

    work page doi:10.1103/physrev.84.1232 1951

  49. [49]

    Soft-x-ray resonant inelastic scattering at the C K edge of diamond , author =. Phys. Rev. Lett. , volume =. 1992 , month =. doi:10.1103/PhysRevLett.69.2598 , url =

    work page doi:10.1103/physrevlett.69.2598 1992

  50. [50]

    Band structure and x-ray resonant inelastic scattering , author =. Phys. Rev. B , volume =. 1994 , month =. doi:10.1103/PhysRevB.49.5024 , url =

    work page doi:10.1103/physrevb.49.5024 1994

  51. [51]

    Resonant Inelastic X-Ray Scattering in Hexagonal Boron Nitride Observed by Soft-X-Ray Fluorescence Spectroscopy , author =. Phys. Rev. Lett. , volume =. 1996 , month =. doi:10.1103/PhysRevLett.76.4054 , url =

    work page doi:10.1103/physrevlett.76.4054 1996

  52. [52]

    Strocov, V. N. and Schmitt, T. and Rubensson, J.-E. and Blaha, P. and Paskova, T. and Nilsson, P. O. , title =. physica status solidi (b) , volume =. doi:https://doi.org/10.1002/pssb.200409040 , url =. https://onlinelibrary.wiley.com/doi/pdf/10.1002/pssb.200409040 , year =

    work page doi:10.1002/pssb.200409040

  53. [53]

    Momentum selectivity and anisotropy effects in the nitrogen K -edge resonant inelastic x-ray scattering from GaN , author =. Phys. Rev. B , volume =. 2005 , month =. doi:10.1103/PhysRevB.72.085221 , url =

    work page doi:10.1103/physrevb.72.085221 2005

  54. [54]

    Electronic structure of GaN and Ga investigated by soft x-ray spectroscopy and first-principles methods , author =. Phys. Rev. B , volume =. 2010 , month =. doi:10.1103/PhysRevB.81.085125 , url =

    work page doi:10.1103/physrevb.81.085125 2010

  55. [55]

    and Gross, E.K.U

    Marques, M.A.L. and Gross, E.K.U. TIME-DEPENDENT DENSITY FUNCTIONAL THEORY. Annual Review of Physical Chemistry. 2004. doi:https://doi.org/10.1146/annurev.physchem.55.091602.094449

    work page doi:10.1146/annurev.physchem.55.091602.094449 2004

  56. [56]

    Malvestuto, Marco and Caretta, Antonio and Bhardwaj, Richa and Laterza, Simone and Parmigiani, Fulvio and Gessini, Alessandro and Zamolo, Matteo and Galassi, Fabio and Sergo, Rudi and Cautero, Giuseppe and Danailov, Miltcho B. and Demidovic, Alexander and Sigalotti, Paolo and Lonza, Marco and Borghes, Roberto and Contillo, Adriano and Simoncig, Alberto an...

    work page doi:10.1063/5.0105261 2022

  57. [57]

    Beye and Ph

    M. Beye and Ph. Wernet and C. Schüßler-Langeheine and A. Föhlisch , keywords =. Time resolved resonant inelastic X-ray scattering: A supreme tool to understand dynamics in solids and molecules , journal =. 2013 , issn =. doi:https://doi.org/10.1016/j.elspec.2013.04.013 , url =

    work page doi:10.1016/j.elspec.2013.04.013 2013

  58. [58]

    Dell'Angela and T

    M. Dell'Angela and T. Anniyev and M. Beye and R. Coffee and A. Föhlisch and J. Gladh and T. Katayama and S. Kaya and O. Krupin and J. LaRue and A. Møgelhøj and D. Nordlund and J. K. Nørskov and H. Öberg and H. Ogasawara and H. Öström and L. G. M. Pettersson and W. F. Schlotter and J. A. Sellberg and F. Sorgenfrei and J. J. Turner and M. Wolf and W. Wurth ...

    2013

  59. [59]

    Resonant inelastic x-ray scattering with symmetry-selective excitation , author =. Phys. Rev. A , volume =. 1994 , month =. doi:10.1103/PhysRevA.49.4378 , url =

    work page doi:10.1103/physreva.49.4378 1994

  60. [60]

    2015 , month =

    Ulstrup, Søren and Christian Johannsen, Jens and Crepaldi, Alberto and Cilento, Federico and Zacchigna, Michele and Cacho, Cephise and Chapman, Richard T and Springate, Emma and Fromm, Felix and Raidel, Christian and Seyller, Thomas and Parmigiani, Fulvio and Grioni, Marco and Hofmann, Philip , title =. 2015 , month =. doi:10.1088/0953-8984/27/16/164206 , url =

    work page doi:10.1088/0953-8984/27/16/164206 2015

  61. [61]

    and Mazzone, D

    Cao, Y. and Mazzone, D. G. and Meyers, D. and Hill, J. P. and Liu, X. and Wall, S. and Dean, M. P. M. , title =. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , volume =. 2019 , month =. doi:10.1098/rsta.2017.0480 , url =

    work page doi:10.1098/rsta.2017.0480 2019

  62. [62]

    Nature materials , volume=

    Ultrafast energy-and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr2IrO4 , author=. Nature materials , volume=. 2016 , publisher=

    2016

  63. [63]

    Mazzone and Derek Meyers and Yue Cao and James G

    Daniel G. Mazzone and Derek Meyers and Yue Cao and James G. Vale and Cameron D. Dashwood and Youguo Shi and Andrew J. A. James and Neil J. Robinson and Jiaqi Lin and Vivek Thampy and Yoshikazu Tanaka and Allan S. Johnson and Hu Miao and Ruitang Wang and Tadesse A. Assefa and Jungho Kim and Diego Casa and Roman Mankowsky and Diling Zhu and Roberto Alonso-M...

    2021

  64. [64]

    Physical Review X , volume=

    Exploring quantum materials with resonant inelastic x-ray scattering , author=. Physical Review X , volume=. 2024 , publisher=

    2024

  65. [65]

    npj Quantum Materials , volume=

    Probing the interplay between lattice dynamics and short-range magnetic correlations in CuGeO3 with femtosecond RIXS , author=. npj Quantum Materials , volume=. 2021 , publisher=

    2021

  66. [66]

    Science advances , volume=

    Optical control of 4 f orbital state in rare-earth metals , author=. Science advances , volume=. 2024 , publisher=

    2024

  67. [67]

    npj Quantum Materials , volume=

    Time-domain study of coupled collective excitations in quantum materials , author=. npj Quantum Materials , volume=. 2025 , publisher=

    2025

  68. [68]

    Journal of Chemical Theory and Computation , volume=

    Time-dependent resonant inelastic X-ray scattering of pyrazine at the nitrogen K-edge: a quantum dynamics approach , author=. Journal of Chemical Theory and Computation , volume=. 2024 , publisher=

    2024

  69. [69]

    X-Ray Spectrometry , volume=

    Static and time-resolved resonant inelastic X-ray scattering: Recent results and future prospects , author=. X-Ray Spectrometry , volume=. 2023 , publisher=

    2023

  70. [70]

    Physical review letters , volume=

    Excitons and resonant inelastic X-ray scattering in graphite , author=. Physical review letters , volume=

  71. [71]

    CleaRIXS: A fast and accurate first-principles method for simulation and analysis of resonant inelastic x-ray scattering , author =. Phys. Rev. B , volume =. 2022 , month =. doi:10.1103/PhysRevB.106.115115 , url =

    work page doi:10.1103/physrevb.106.115115 2022

  72. [72]

    and Govind, Niranjan

    Nascimento, Daniel R. and Govind, Niranjan. Computational approaches for XANES , VtC-XES , and RIXS using linear-response time-dependent density functional theory based methods. Phys. Chem. Chem. Phys. 2022. doi:10.1039/D2CP01132H

    work page doi:10.1039/d2cp01132h 2022

  73. [73]

    Journal of Chemical Theory and Computation , volume =

    Faber, Rasmus and Coriani, Sonia , title =. Journal of Chemical Theory and Computation , volume =. 2019 , doi =

    2019

  74. [74]

    Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

    Faber, Rasmus and Coriani, Sonia. Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies. Phys. Chem. Chem. Phys. 2020. doi:10.1039/C9CP03696B

    work page doi:10.1039/c9cp03696b 2020

  75. [75]

    and Vidal, Marta L

    Nanda, Kaushik D. and Vidal, Marta L. and Faber, Rasmus and Coriani, Sonia and Krylov, Anna I. How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core–valence separation. Phys. Chem. Chem. Phys. 2020. doi:10.1039/C9CP03688A

    work page doi:10.1039/c9cp03688a 2020

  76. [76]

    and Krylov, Anna I

    Nanda, Kaushik D. and Krylov, Anna I. , title =. The Journal of Chemical Physics , volume =. 2020 , month =. doi:10.1063/5.0010295 , url =

    work page doi:10.1063/5.0010295 2020

  77. [77]

    and Dreuw, Andreas and Norman, Patrick , title =

    Rehn, Dirk R. and Dreuw, Andreas and Norman, Patrick , title =. Journal of Chemical Theory and Computation , volume =. 2017 , doi =

    2017

  78. [78]

    Josefsson, Ida and Kunnus, Kristjan and Schreck, Simon and F. Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes , journal =. 2012 , doi =

    2012

  79. [79]

    Inorganic Chemistry , volume =

    Maganas, Dimitrios and DeBeer, Serena and Neese, Frank , title =. Inorganic Chemistry , volume =. 2017 , doi =

    2017

  80. [80]

    Resonant Inelastic X-ray Scattering: How Well Does LR-TDDFT Perform? , type =

    Vitols, Erik and Vaz da Cruz, Vin. Resonant Inelastic X-ray Scattering: How Well Does LR-TDDFT Perform? , type =. The Journal of Physical Chemistry A , journal1 =. 2025 , year1 =. doi:10.1021/acs.jpca.5c04528 , isbn =

    work page doi:10.1021/acs.jpca.5c04528 2025

Showing first 80 references.