Wave function models
- Kramers restricted Hartree-Fock or Kohn-Sham determinant for closed-shell singlets
Xray Absorption Spectroscopy with RT-TDDFT
Documentation on the molecular calculation of excitation energies and Xray electronic absorption spectra (XEAS) using relativistic real-time quantum electron dynamics. The methodology combines the real-time time-dependent density functional theory (RT-TDDFT) with the 1C, (e)amfX2C or 4C Hamiltonian and can be applied in the current version of ReSpect to closed-shell molecular systems.
Feature List
Hamiltonians
- non-relativistic one-component (1c)
- relativistic four-component (4c) Dirac-Coulomb
- relativistic two-component (2c) involving 1eX2C, amfX2C, eamfX2C or mmfX2C Hamiltonian models
- scalable speed of light
DFT non-collinear functionals
- local (SVWN5)
- GGA (PBE,BLYP,KT2,BP86,PP86)
- hybrid (PBE0,B3LYP)
- range-separated (LC-SVWN5,LC-BLYP,CAM-B3LYP)
Nuclear charge distribution models
- point
- finite Gaussian-type
Integral evaluation techniques
- analytic with an in-built restricted kinetic balanced (RKB) condition for the small-component
- resolution-of-the-identity for the Coulomb two-electron term (RI-J)
- one-center approximation for the SSSS-type electron repulsion integrals
Equation-of-motion solvers
- Magnus propagator with a self-consistent extrapolation-interpolation scheme
External electric field models
- Gaussian-type impulse
- analytical representation of the Dirac delta impulse
- monochromatic cosine wave with/without a linear envelope
Additional features
- selective perturbation/response
- molecular orbital analysis of spectroscopic transitions
- parallel execution on shared-memory parallel architectures (SMPs)
Related Publications
M. Kadek, L. Konecny, B. Gao, M. Repisky, and K. Ruud
X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix
Phys. Chem. Chem. Phys. 17, 22566–22570 (2015)
M. Repisky, L. Konecny, M. Kadek, S. Komorovsky, O. L. Malkin, V. G. Malkin, and K. Ruud
Excitation energies from real-time propagation of the four-component Dirac-Kohn-Sham equation
J. Chem. Theory Comput. 11, 980–991 (2015)
L. Konecny, M. Kadek, S. Komorovsky, O. L. Malkina, K. Ruud, and M. Repisky
Acceleration of relativistic electron dynamics by means of X2C transformation: application to the calculation of nonlinear optical properties
J. Chem. Theory Comput. 12, 5823–5833 (2016)
Book Chapter
M. Kadek, L. Konecny, and M. Repisky
Relativistic Real-Time Methods
In: Yanez, Manuel and Boyd, Russell J. (eds.) Comprehensive Computational Chemistry, Vol. 3, Elsevier , 200–228 (2024)
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)
Additional contributions from
R. Bast (AutoCMake),
R. Di Remigio (PCMSolver),
I. Malkin-Ondik (DKH2), and S. Knecht (MPI parallelization)
Latest Publications
Book chapter on relativistic real-time electron dynamics
May, 2024
Book chapter on relativistic theory of EPR and (p)NMR
May, 2024
Useful Links
Our Contacts
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu