Citations (41)
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David Amblard, Xavier Blase & Ivan Duchemin. (2024)
Static versus dynamically polarizable environments within the many-body
GW
formalism
. The Journal of Chemical Physics 160:15.
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Yannick J. Franzke, Werner M. Schosser & Fabian Pauly. (2024) Efficient treatment of relativistic effects with periodic density functional methods: Energies, gradients, and stress tensors. Physical Review B 109:16.
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Nina Rauwolf, Wim Klopper & Christof Holzer. (2024) Non-linear light–matter interactions from the Bethe–Salpeter equation. The Journal of Chemical Physics 160:6.
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Yannick J. Franzke, Florian Bruder, Sebastian Gillhuber, Christof Holzer & Florian Weigend. (2024) Paramagnetic Nuclear Magnetic Resonance Shifts for Triplet Systems and Beyond with Modern Relativistic Density Functional Methods. The Journal of Physical Chemistry A 128:3, pages 670-686.
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Benedikt Zerulla, Marjan Krstić, Shuang Chen, Zairan Yu, Dominik Beutel, Christof Holzer, Markus Nyman, Alexei Nefedov, Yuemin Wang, Thomas G. Mayerhöfer, Christof Wöll & Carsten Rockstuhl. (2024) Polarization-dependent effects in vibrational absorption spectra of 2D finite-size adsorbate islands on dielectric substrates. Physical Chemistry Chemical Physics.
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Florian Bruder, Yannick J. Franzke, Christof Holzer & Florian Weigend. (2023) Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration. The Journal of Chemical Physics 159:19.
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Yannick J. Franzke & Christof Holzer. (2023) Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling. The Journal of Chemical Physics 159:18.
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Robin Grotjahn. (2023) Learning from the 4-(dimethylamino)benzonitrile twist: Two-parameter range-separated local hybrid functional with high accuracy for triplet and charge-transfer excitations. The Journal of Chemical Physics 159:17.
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Yannick J. Franzke, Christof Holzer, Josefine H. Andersen, Tomislav Begušić, Florian Bruder, Sonia Coriani, Fabio Della Sala, Eduardo Fabiano, Daniil A. Fedotov, Susanne Fürst, Sebastian Gillhuber, Robin Grotjahn, Martin Kaupp, Max Kehry, Marjan Krstić, Fabian Mack, Sourav Majumdar, Brian D. Nguyen, Shane M. Parker, Fabian Pauly, Ansgar Pausch, Eva Perlt, Gabriel S. Phun, Ahmadreza Rajabi, Dmitrij Rappoport, Bibek Samal, Tim Schrader, Manas Sharma, Enrico Tapavicza, Robert S. Treß, Vamsee Voora, Artur Wodyński, Jason M. Yu, Benedikt Zerulla, Filipp Furche, Christof Hättig, Marek Sierka, David P. Tew & Florian Weigend. (2023) TURBOMOLE: Today and Tomorrow. Journal of Chemical Theory and Computation 19:20, pages 6859-6890.
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Robin Grotjahn & Martin Kaupp. (2022) A Look at Real‐World Transition‐Metal Thermochemistry and Kinetics with Local Hybrid Functionals. Israel Journal of Chemistry 63:7-8.
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Max Kehry, Wim Klopper & Christof Holzer. (2023) Robust relativistic many-body Green’s function based approaches for assessing core ionized and excited states. The Journal of Chemical Physics 159:4.
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Susanne Fürst & Martin Kaupp. (2023) Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required. Journal of Chemical Theory and Computation 19:11, pages 3146-3158.
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Christof Holzer. (2023) Practical Post-Kohn–Sham Methods for Time-Reversal Symmetry Breaking References. Journal of Chemical Theory and Computation 19:11, pages 3131-3145.
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Laurenz Monzel, Christof Holzer & Wim Klopper. (2023)
Natural virtual orbitals for the
GW
method in the random-phase approximation and beyond
. The Journal of Chemical Physics 158:14.
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Yannick J. Franzke. (2023) Reducing Exact Two-Component Theory for NMR Couplings to a One-Component Approach: Efficiency and Accuracy. Journal of Chemical Theory and Computation 19:7, pages 2010-2028.
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Lukas Konecny, Stanislav Komorovsky, Jan Vicha, Kenneth Ruud & Michal Repisky. (2023) 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. The Journal of Physical Chemistry A 127:5, pages 1360-1376.
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Susanne Fürst, Matthias Haasler, Robin Grotjahn & Martin Kaupp. (2023) Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited States. Journal of Chemical Theory and Computation 19:2, pages 488-502.
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Christof Holzer, Yannick J. Franzke & Ansgar Pausch. (2022) Current density functional framework for spin–orbit coupling. The Journal of Chemical Physics 157:20.
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Marcus Annegarn, Juhan Matthias Kahk & Johannes Lischner. (2022) Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra. Journal of Chemical Theory and Computation.
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Bibek Samal & Vamsee K. Voora. (2022) Modeling Nonresonant X-ray Emission of Second- and Third-Period Elements without Core-Hole Reference States and Empirical Parameters. Journal of Chemical Theory and Computation.
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Arno Förster & Lucas Visscher. (2022)
Quasiparticle Self-Consistent
GW
-Bethe–Salpeter Equation Calculations for Large Chromophoric Systems
. Journal of Chemical Theory and Computation 18:11, pages 6779-6793.
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Sree Ganesh Balasubramani, Vamsee K. Voora & Filipp Furche. (2022) Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA). The Journal of Chemical Physics 157:16.
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Florian Bruder, Yannick J. Franzke & Florian Weigend. (2022) Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin–Orbit Perturbation Theory. The Journal of Physical Chemistry A 126:30, pages 5050-5069.
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Christof Holzer & Yannick J. Franzke. (2022) A local hybrid exchange functional approximation from first principles. The Journal of Chemical Physics 157:3.
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Nanda Perdana, Christof Holzer & Carsten Rockstuhl. (2022) Multiscale Modeling of Broadband Perfect Absorbers Based on Gold Metallic Molecules. ACS Omega 7:23, pages 19337-19346.
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Ansgar Pausch & Christof Holzer. (2022) Linear Response of Current-Dependent Density Functional Approximations in Magnetic Fields. The Journal of Physical Chemistry Letters 13:19, pages 4335-4341.
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Benedikt Zerulla, Marjan Krstić, Dominik Beutel, Christof Holzer, Christof Wöll, Carsten Rockstuhl & Ivan Fernandez‐Corbaton. (2022) A Multi‐Scale Approach for Modeling the Optical Response of Molecular Materials Inside Cavities. Advanced Materials 34:21.
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Yannick J. Franzke & Jason M. Yu. (2022)
Quasi-Relativistic Calculation of EPR
g
Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance
. Journal of Chemical Theory and Computation 18:4, pages 2246-2266.
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Marvin M. Müller, Nanda Perdana, Carsten Rockstuhl & Christof Holzer. (2022) Modeling and measuring plasmonic excitations in hollow spherical gold nanoparticles. The Journal of Chemical Physics 156:9.
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Yannick J. Franzke, Christof Holzer & Fabian Mack. (2022)
NMR Coupling Constants Based on the Bethe–Salpeter Equation in the
GW
Approximation
. Journal of Chemical Theory and Computation 18:2, pages 1030-1045.
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Lukas Konecny, Jan Vicha, Stanislav Komorovsky, Kenneth Ruud & Michal Repisky. (2021) Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory. Inorganic Chemistry 61:2, pages 830-846.
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Yannick J. Franzke & Jason M. Yu. (2021) Hyperfine Coupling Constants in Local Exact Two-Component Theory. Journal of Chemical Theory and Computation 18:1, pages 323-343.
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Christof Holzer, Ansgar Pausch & Wim Klopper. (2021) The GW/BSE Method in Magnetic Fields. Frontiers in Chemistry 9.
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Sebastian Gillhuber, Yannick J. Franzke & Florian Weigend. (2021) Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds. The Journal of Physical Chemistry A 125:44, pages 9707-9723.
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Robin Grotjahn & Martin Kaupp. (2021) Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?. The Journal of Chemical Physics 155:12.
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Robin Grotjahn & Martin Kaupp. (2021) Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2′-bipyridine)-Metal Complexes. The Journal of Physical Chemistry A 125:32, pages 7099-7110.
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Yannick J. Franzke, Fabian Mack & Florian Weigend. (2021) NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework. Journal of Chemical Theory and Computation 17:7, pages 3974-3994.
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Christof Holzer, Yannick J. Franzke & Max Kehry. (2021) Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties. Journal of Chemical Theory and Computation 17:5, pages 2928-2947.
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Thomas Fransson, Iulia E. Brumboiu, Marta L. Vidal, Patrick Norman, Sonia Coriani & Andreas Dreuw. (2021) XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions. Journal of Chemical Theory and Computation 17:3, pages 1618-1637.
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Christof Holzer. (2020) An improved seminumerical Coulomb and exchange algorithm for properties and excited states in modern density functional theory. The Journal of Chemical Physics 153:18.
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Yannick J. Franzke, Lucas Spiske, Patrik Pollak & Florian Weigend. (2020) Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations. Journal of Chemical Theory and Computation 16:9, pages 5658-5674.
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