Xray Absorption Spectroscopy with TDDFT

Documentation on the molecular calculation of excitation energies and Xray electronic absorption spectra (XEAS) using relativistic linear-response time-dependent density functional theory (TDDFT). In the current version of ReSpect, the methodology can be combined with the 1C, (e)amfX2C or 4C Hamiltonian and applied to closed-shell molecular systems.

Feature List

Related Publications

S. Komorovsky, P. Cherry, and M. Repisky
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems
J. Chem. Phys. 151, 184111 (2019)

L. Konecny, M. Repisky, K. Ruud, and S. Komorovsky
Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations
J. Chem. Phys. 151, 194112 (2019)

L. Konecny, J. Vícha, S. Komorovsky, K. Ruud, and M. Repisky
Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory
Inorg. Chem. 61, 830–846 (2022)

L. Konecny, S. Komorovsky, J. Vicha, K. Ruud, and M. Repisky
Exact two-component TDDFT with simple two-electron picture-change corrections: X-ray absorption spectra near L- and M-edges of four-component quality at two-component cost
J. Phys. Chem. A 127, 1360–1376 (2023)

Program Reference

M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin,
M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
ReSpect: Relativistic spectroscopy DFT program package
J. Chem. Phys. 152, 184101 (2020)

M. Repisky, S. Komorovsky, L. Konecny, M. Kadek, T. Moitra, M. Joosten, D. Misenkova, R. Vikhamar-Sandberg,
M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
X2C Hamiltonian Models in ReSpect: Bridging Accuracy and Efficiency
J. Phys. Chem. A 129, 7980 (2025)

Additional contributions from
R. Bast (AutoCMake), R. Di Remigio (PCMSolver), I. Malkin-Ondik (DKH2), and S. Knecht (MPI parallelization)