Department of Chemistry

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Publications

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Majland, M., Jensen, R. B., Ettenhuber, P., Shaik, I., Zinner, N. T. & Christiansen, O. (2026). Fault-Tolerant Quantum Computations of Vibrational Wave Functions. Journal of Chemical Theory and Computation, 22(1), 30-51. https://doi.org/10.1021/acs.jctc.5c01419
Olsen, L. H., König, C. & Christiansen, O. (2025). A Subsystem Perspective on Vibrational Coupled Cluster Response Theory. The journal of physical chemistry. A, 129(37), 8699-8713. https://doi.org/10.1021/acs.jpca.5c03752
Steinert, T., Ginsbourger, D., Lykke-Møller, A., Christiansen, O. & Moss, H. (2025). Integration-free Kernels for Equivariant Gaussian Process Modelling. In 42nd International Conference on Machine Learning (Vol. 267, pp. 56874-56898)
Thomsen, S. R., Høyer, N. M., Højlund, M. G. & Christiansen, O. (2025). Local Bond-Stretch Coordinates for Anharmonic Vibrational Computations. The journal of physical chemistry. A, 129(15), 3522-3536. https://doi.org/10.1021/acs.jpca.4c07704
Yu, H., Larsen, K. G. & Christiansen, O. (2025). Optimization methods for tensor decomposition: A comparison of new algorithms for fitting the CP(CANDECOMP/PARAFAC) model. Chemometrics and Intelligent Laboratory Systems, 257, Article 105290. https://doi.org/10.1016/j.chemolab.2024.105290
Gündoğar, Z., Ho̷jlund, M. G., Larsen, K. G. & Christiansen, O. (2025). Recursive Linear Tensor Expansion with Natural Occupation Analysis. Journal of Chemical Theory and Computation, 21(19), 9270-9289. https://doi.org/10.1021/acs.jctc.5c01101
Højlund, M. G., Zoccante, A., Jensen, A. B. & Christiansen, O. (2025). Time-Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions. Wiley Interdisciplinary Reviews: Computational Molecular Science, 15(1), Article e70001. https://doi.org/10.1002/wcms.70001
Jensen, R. B. & Christiansen, O. (2025). Unitary vibrational coupled cluster: General theory and implementation. The Journal of Chemical Physics, 162(8), Article 084112. https://doi.org/10.1063/5.0249469
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), Article 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), Article 033069. https://doi.org/10.1103/PhysRevResearch.6.033069
Høyer, N. M. & Christiansen, O. (2024). Quasi-direct Quantum Molecular Dynamics: The Time-Dependent Adaptive Density-Guided Approach for Potential Energy Surface Construction. Journal of Chemical Theory and Computation, 20(2), 558-579. https://doi.org/10.1021/acs.jctc.3c00962
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), Article 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), Article 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), Article 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), Article 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), Article 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), Article 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), Article 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), Article 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), Article 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), Article L081103 . https://doi.org/10.1103/PhysRevB.104.L081103

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Revised 17.04.2023
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Lene Conley