ReSpect: Relativistic spectroscopy DFT program package
Repisky, Michal, Komorovsky, Stanislav, Kadek, Marius, Konecny, Lukas, Ekström, Ulf, Malkin, Elena, Kaupp, Martin, Ruud, Kenneth, Malkina, Olga L, Malkin, Vladimir G
Published in The Journal of chemical physics (14.05.2020)
Published in The Journal of chemical physics (14.05.2020)
Get more information
Journal Article
Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies
Konecny, Lukas, Kadek, Marius, Komorovsky, Stanislav, Ruud, Kenneth, Repisky, Michal
Published in The Journal of chemical physics (28.11.2018)
Published in The Journal of chemical physics (28.11.2018)
Get more information
Journal Article
Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation
Repisky, Michal, Konecny, Lukas, Kadek, Marius, Komorovsky, Stanislav, Malkin, Olga L, Malkin, Vladimir G, Ruud, Kenneth
Published in Journal of chemical theory and computation (10.03.2015)
Published in Journal of chemical theory and computation (10.03.2015)
Get full text
Journal Article
Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries
Keshavarz, Fatemeh, Kadek, Marius, Barbiellini, Bernardo, Bansil, Arun
Published in Condensed matter (01.01.2022)
Published in Condensed matter (01.01.2022)
Get full text
Journal Article
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
Moitra, Torsha, Konecny, Lukas, Kadek, Marius, Rubio, Angel, Repisky, Michal
Published in The journal of physical chemistry letters (23.02.2023)
Published in The journal of physical chemistry letters (23.02.2023)
Get full text
Journal Article
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties
Konecny, Lukas, Kadek, Marius, Komorovsky, Stanislav, Malkina, Olga L, Ruud, Kenneth, Repisky, Michal
Published in Journal of chemical theory and computation (13.12.2016)
Published in Journal of chemical theory and computation (13.12.2016)
Get full text
Journal Article
Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory
Hauge, Eirill Strand, Kristiansen, Håkon Emil, Konecny, Lukas, Kadek, Marius, Repisky, Michal, Pedersen, Thomas Bondo
Published in Journal of chemical theory and computation (2023)
Get full text
Published in Journal of chemical theory and computation (2023)
Journal Article
Cost-Efficient High-Resolution Linear Absorption Spectra through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory
Hauge, Eirill, Kristiansen, Håkon Emil, Konecny, Lukas, Kadek, Marius, Repisky, Michal, Pedersen, Thomas Bondo
Published in Journal of chemical theory and computation (14.11.2023)
Published in Journal of chemical theory and computation (14.11.2023)
Get full text
Journal Article
Electric-field gradients at the nuclei from all-electron, four-component relativistic density-functional theory using Gaussian-type orbitals
Joosten, Marc, Repisky, Michal, Kadek, Marius, Pyykkö, Pekka, Ruud, Kenneth
Year of Publication 13.05.2024
Year of Publication 13.05.2024
Get full text
Journal Article
Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
Moitra, Torsha, Konecny, Lukas, Kadek, Marius, Rubio, Angel, Repisky, Michal
Published in arXiv.org (03.02.2023)
Published in arXiv.org (03.02.2023)
Get full text
Paper
Journal Article
Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory
Hauge, Eirill, Kristiansen, Håkon Emil, Konecny, Lukas, Kadek, Marius, Repisky, Michal, Pedersen, Thomas Bondo
Published in arXiv.org (31.10.2023)
Published in arXiv.org (31.10.2023)
Get full text
Paper
Journal Article
Band structures and $\mathbb{Z}_2$ invariants of two-dimensional transition metal dichalcogenide monolayers from fully-relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals
Kadek, Marius, Wang, Baokai, Joosten, Marc, Chiu, Wei-Chi, Mairesse, Francois, Repisky, Michal, Ruud, Kenneth, Bansil, Arun
Year of Publication 31.01.2023
Year of Publication 31.01.2023
Get full text
Journal Article