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Institut for Kemi

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Højlund, M. G. & Christiansen, O. (2024). A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets. The Journal of Chemical Physics, 160(17), Artikel 174119. https://doi.org/10.1063/5.0203914

Bader, F., Lauvergnat, D. & Christiansen, O. (2024). Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators. Physical Chemistry Chemical Physics, 26(15), 11469-11481. https://doi.org/10.1039/d4cp00423j

Jiang, T., Rogers, J., Frank, M. S., Christiansen, O., Yao, Y. X. & Lanatà, N. (2024). Error mitigation in variational quantum eigensolvers using tailored probabilistic machine learning. Physical Review Research , 6(3), Artikel 033069. https://doi.org/10.1103/PhysRevResearch.6.033069

Højlund, M. G., Zoccante, A. & Christiansen, O. (2024). Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem. The Journal of Chemical Physics, 160(2), Artikel 024105. https://doi.org/10.1063/5.0186000

Majland, M., Ettenhuber, P., Zinner, N. T. & Christiansen, O. (2024). Vibrational ADAPT-VQE: Critical points lead to problematic convergence. The Journal of Chemical Physics, 160(15), Artikel 154109. https://doi.org/10.1063/5.0191074

Kubečka, J., Knattrup, Y., Engsvang, M., Jensen, A. B., Ayoubi, D., Wu, H., Christiansen, O. & Elm, J. (2023). Current and future machine learning approaches for modeling atmospheric cluster formation. Nature Computational Science, 3(6), 495-503. https://doi.org/10.1038/s43588-023-00435-0

Jensen, A. B., Højlund, M. G., Zoccante, A., Madsen, N. K. & Christiansen, O. (2023). Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]. The Journal of Chemical Physics, 159(20), Artikel 204106. https://doi.org/10.1063/5.0175506

Artiukhin, D. G., Godtliebsen, I. H., Schmitz, G. & Christiansen, O. (2023). Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules. The Journal of Chemical Physics, 159(2), Artikel 024102. https://doi.org/10.1063/5.0152367

Højlund, M. G., Zoccante, A. & Christiansen, O. (2023). General exponential basis set parametrization: Application to time-dependent bivariational wave functions. The Journal of Chemical Physics, 158(20), Artikel 204104. https://doi.org/10.1063/5.0152601

Majland, M., Jensen, R. B., Højlund, M. G., Zinner, N. T. & Christiansen, O. (2023). Optimizing the number of measurements for vibrational structure on quantum computers: coordinates and measurement schemes. Chemical Science, 14(28), 7733-7742. https://doi.org/10.1039/d3sc01984e

Bader, F., Lauvergnat, D. & Christiansen, O. (2023). Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators. Journal of Chemical Physics, 159(21), Artikel 214107. https://doi.org/10.1063/5.0171912

Højlund, M. G., Jensen, A. B., Zoccante, A. & Christiansen, O. (2022). Bivariational time-dependent wave functions with biorthogonal adaptive basis sets: General formulation and regularization of equations of motion through polar decomposition. Journal of Chemical Physics, 157(23), Artikel 234104. https://doi.org/10.1063/5.0127431

Jensen, A. B., Kubečka, J., Schmitz, G., Christiansen, O. & Elm, J. (2022). Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters. Journal of Chemical Theory and Computation, 18(12), 7373-7383. https://doi.org/10.1021/acs.jctc.2c00825

Rogers, J., Lee, T.-H., Pakdel, S., Xu, W., Dobrosavljevic, V., Yao, Y.-X., Christiansen, O. & Lanata, N. (2021). Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning. Physical Review Research , 3(1), Artikel 013101. https://doi.org/10.1103/PhysRevResearch.3.013101

Madsen, N. K. K., Jensen, R. B. & Christiansen, O. (2021). Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory. Journal of Chemical Physics, 154(5), Artikel 054113. https://doi.org/10.1063/5.0037240

Frank, M. S., Lee, T.-H., Bhattacharyya, G., Tsang, P. K. H., Quito, V. L., Dobrosavljevic, V., Christiansen, O. & Lanata, N. (2021). Quantum embedding description of the Anderson lattice model with the ghost Gutzwiller approximation. Physical Review B - Condensed Matter and Materials Physics, 104(8), Artikel L081103 . https://doi.org/10.1103/PhysRevB.104.L081103

Artiukhin, D., Klinting, E. L., König, C. & Christiansen, O. (2020). Adaptive density-guided approach to double incremental potential energy surface construction. Journal of Chemical Physics, 152(19), Artikel 194105. https://doi.org/10.1063/5.0004686

Schmitz, G., Klinting, E. L. & Christiansen, O. (2020). A Gaussian process regression adaptive density guided approach for potential energy surface construction. Journal of Chemical Physics, 153(6), Artikel 064105. https://doi.org/10.1063/5.0015344

Madsen, N. K. K., Jensen, A. B., Hansen, M. B. & Christiansen, O. (2020). A general implementation of time-dependent vibrational coupled-cluster theory. Journal of Chemical Physics, 153(23), 234109. Artikel 234109. https://doi.org/10.1063/5.0034013

Hansen, M. B., Madsen, N. K. K. & Christiansen, O. (2020). Extended vibrational coupled cluster: Stationary states and dynamics. Journal of Chemical Physics, 153(4), Artikel 044133. https://doi.org/10.1063/5.0015413

Madsen, N. K., Hansen, M. B., Worth, G. A. & Christiansen, O. (2020). MR-MCTDH[n]: Flexible Configuration Spaces and Nonadiabatic Dynamics within the MCTDH[n] Framework. Journal of Chemical Theory and Computation, 16(7), 4087-4097. https://doi.org/10.1021/acs.jctc.0c00379

Madsen, N. K., Hansen, M. B., Worth, G. A. & Christiansen, O. (2020). Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: the MCTDH[n] hierarchy. Journal of Chemical Physics, 152(8), Artikel 084101. https://doi.org/10.1063/1.5142459

Madsen, N. K. K., Hansen, M. B., Christiansen, O. & Zoccante, A. (2020). Time-dependent vibrational coupled cluster with variationally optimized time-dependent basis sets. Journal of Chemical Physics, 153(17), Artikel 174108. https://doi.org/10.1063/5.0024428

Klinting, E. L., Christiansen, O. & König, C. (2020). Toward Accurate Theoretical Vibrational Spectra: A Case Study for Maleimide. The Journal of Physical Chemistry A, 124(13), 2616-2627. https://doi.org/10.1021/acs.jpca.9b11915

Klinting, E. L., Lauvergnat, D. & Christiansen, O. (2020). Vibrational Coupled Cluster Computations in Polyspherical Coordinates with the Exact Analytical Kinetic Energy Operator. Journal of Chemical Theory and Computation, 16(7), 4505-4520. https://doi.org/10.1021/acs.jctc.0c00261

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Revideret 09.06.2022

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Lene Conley