Linear-response TDDFT simulations of K-edge resonant inelastic X-ray scattering in extended systems
- 1Department of Chemistry
- 2University of Zurich
Abstract
We present an implementation for the calculation of K-edge resonant inelastic X-ray scattering spectra based on time-dependent density functional theory in the CP2K package. The method evaluates the Kramers-Heisenberg cross section from transition dipole moments connecting the ground state, core-excited intermediate states, and valence-excited final states. The present implementation combines the existing linear response time-dependent density functional theory modules (XAS-TDP and TDDFT) within a unified framework. The resulting approach is computationally efficient and well suited for condensed-phase applications in combination with ab initio molecular dynamics. The implementation is validated against experiment and established reference calculations for gas-phase water and methanol at the oxygen K-edge. Its applicability to realistic condensed-phase systems is then demonstrated for crystalline kaolinite at the oxygen K-edge, and for aqueous ammonia at the nitrogen K-edge, where representative configurations are sampled from ab initio molecular dynamics trajectories.
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BibTeX
@misc{gokmen2026linearresponse,
title = {{Linear-response TDDFT simulations of K-edge resonant inelastic X-ray scattering in extended systems}},
author = {Beliz Sertcan Gökmen and Michael R. Coates and Jürg Hutter and Marcella Iannuzzi},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15008311/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008311/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Linear-response TDDFT simulations of K-edge resonant inelastic X-ray scattering in extended systems
AU - Beliz Sertcan Gökmen
AU - Michael R. Coates
AU - Jürg Hutter
AU - Marcella Iannuzzi
PY - 2026
DA - 2026/09/04
PB - ChemRxiv
DO - 10.26434/chemrxiv.15008311/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008311/v1
AB - We present an implementation for the calculation of K-edge resonant inelastic X-ray scattering spectra based on time-dependent density functional theory in the CP2K package. The method evaluates the Kramers-Heisenberg cross section from transition dipole moments connecting the ground state, core-excited intermediate states, and valence-excited final states. The present implementation combines the existing linear response time-dependent density functional theory modules (XAS-TDP and TDDFT) within a unified framework. The resulting approach is computationally efficient and well suited for condensed-phase applications in combination with ab initio molecular dynamics. The implementation is validated against experiment and established reference calculations for gas-phase water and methanol at the oxygen K-edge. Its applicability to realistic condensed-phase systems is then demonstrated for crystalline kaolinite at the oxygen K-edge, and for aqueous ammonia at the nitrogen K-edge, where representative configurations are sampled from ab initio molecular dynamics trajectories.
ER -