Postdoc at UiT – The Arctic University of Norway, Tromso, Norway.

Lukas Konecny joined the ReSpect team after finishing his Bachelor degree in 2011 and continued working in the team during his Master and PhD studies. His main responsibility is the development of libraries for the solution of the time-dependent Dirac equation. Moreover, he applies these methods to study spectroscopic properties of heavy-element containing molecules, with a particular interest in devising analysis tools for extracting molecular properties from simulations.

See a detailed CV

• response theory
• electron dynamics (real-time TDDFT)
• relativistic methods in quantum chemistry

• Google Scholar

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)
[View at Publisher]

E. Hauge, H. E. Kristiansen, L. Konecny, M. Kadek, M. Repisky, and T. B. Pedersen
Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory
J. Chem. Theory Comput. 19, 7764–7775 (2023)
[Open Access]

T. Moitra, L. Konecny, M. Kadek, A. Rubio, and M. Repisky
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
J. Phys. Chem. Lett. 14, 1714–1724 (2023)
[Open Access]

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)
[Open Access]

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)
[Open Access]

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)
[View at Publisher] [Download]

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)
[View at Publisher] [Download]

L. Konecny, M. Kadek, S. Komorovsky, K. Ruud, and M. Repisky
Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
J. Chem. Phys. 149, 204104 (2018)
[View at Publisher] [Download]

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)
[View at Publisher] [Download]

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)
[Open Access]

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)
[View at Publisher] [Download]