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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
Moitra, T., Madsen, D., Christiansen, O. & Coriani, S. (2020). Vibrationally resolved coupled-cluster xray absorption spectra from vibrational configuration interaction anharmonic calculations. The Journal of Chemical Physics, 153(23), Artikel 234111. https://doi.org/10.1063/5.0030202
Schmitz, G., Artiukhin, D. G. & Christiansen, O. (2019). Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling. Journal of Chemical Physics, 150(13), Artikel 131102. https://doi.org/10.1063/1.5092228
Schmitz, G., Godtliebsen, I. H. & Christiansen, O. (2019). Machine learning for potential energy surfaces: An extensive database and assessment of methods. The Journal of Chemical Physics, 150(24), Artikel 244113. https://doi.org/10.1063/1.5100141
Hansen, M. B., Madsen, N. K., Zoccante, A. & Christiansen, O. (2019). Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level. The Journal of Chemical Physics, 151(15), Artikel 154116. https://doi.org/10.1063/1.5117207
Madsen, D., Christiansen, O., Norman, P. & Koenig, C. (2019). Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations. Physical Chemistry Chemical Physics, 21(31), 17410-17422. https://doi.org/10.1039/c9cp03039e
Madsen, D., Christiansen, O. & König, C. (2018). Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces. Physical Chemistry Chemical Physics, 20(5), 3445-3456. https://doi.org/10.1039/c7cp07190f
Schmitz, G. A. & Christiansen, O. (2018). Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2. Chemical Physics Letters, 701(8), 7-14. https://doi.org/10.1016/j.cplett.2018.04.014
Klinting, E. L., Thomsen, B., Godtliebsen, I. H. & Christiansen, O. (2018). Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach. Journal of Chemical Physics, 148(6), Artikel 064113. https://doi.org/10.1063/1.5016259
Madsen, N. K., Hansen, M. B., Zoccante, A., Monrad, K., Hansen, M. B. & Christiansen, O. (2018). Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization. Journal of Chemical Physics, 149(13), Artikel 134110. https://doi.org/10.1063/1.5049344
Schmitz, G. & Christiansen, O. (2018). Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation. The Journal of Chemical Physics, 148(24), 241704. Artikel 241704. https://doi.org/10.1063/1.5009347
Madsen, N. K., Godtliebsen, I. H., Losilla, S. A. & Christiansen, O. (2018). Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations. Journal of Chemical Physics, 148(2), 024103. Artikel 024103. https://doi.org/10.1063/1.5001569
Schmitz, G. A. & Christiansen, O. (2017). Accuracy of Frequencies Obtained with the Aid of Explicitly Correlated Wave Function Based Methods. Journal of Chemical Theory and Computation, 13(8), 3602-3613. https://doi.org/10.1021/acs.jctc.7b00476
Schmitz, G., Madsen, N. K. & Christiansen, O. (2017). Atomic-batched tensor decomposed two-electron repulsion integrals. Journal of Chemical Physics, 146(13), Artikel 134112. https://doi.org/10.1063/1.4979571
Battocchio, G., Madsen, N. K. & Christiansen, O. (2017). Density matrices and iterative natural modals in vibrational structure theory. Molecular Physics, 115(1-2), 228-240. https://doi.org/10.1080/00268976.2016.1243263
Madsen, N. K., Godtliebsen, I. H. & Christiansen, O. (2017). Efficient algorithms for solving the non-linear vibrational coupled-cluster equations using full and decomposed tensors. Journal of Chemical Physics, 146(13), Artikel 134110. https://doi.org/10.1063/1.4979498

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Revideret 09.06.2022
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Lene Conley