List of References

Relevant papers

Below you find references to features implemented in MidasCpp sorted according to different categories. Note that references can appear in several categories if they fit in more than one.

Coordinate Optimization

• B. Thomsen, K. Yagi, O. Christiansen, “Optimized coordinates in vibrational coupled cluster calculations”, Journal of Chemical Physics 2014, 140, 154102–124101–15
• B. Thomsen, K. Yagi, O. Christiansen, “A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations”, Chemical Physics Letters 2014, 610–611, 288–297
• E. L. Klinting, C. König, O. Christiansen, “Hybrid Optimized and Localized Vibrational Coordinates”, The Journal of Physical Chemistry A Nov. 2015, 119, 11007–11021
• C. König, M. B. Hansen, I. H. Godtliebsen, O. Christiansen, “FALCON: A method for flexible adaptation of local coordinates of nuclei”, Journal of Chemical Physics 2016, 144, 074108

Potential Energy Surface Construction

• J. Kongsted, O. Christiansen, “Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties”, J. Chem. Phys. 2006, 125, 124108–16
• D. Toffoli, J. Kongsted, O. Christiansen, “Automatic generation of potential energy and property surfaces of polyatomic molecules in normal coordinates”, J. Chem. Phys. 2007, 127, 204106–14
• E. Matito, D. Toffoli, O. Christiansen, “A hierarchy of potential energy surfaces constructed from energies and energy derivatives calculated on grids”, J. Chem. Phys. 2009, 130, 1341041–13
• M. Sparta, D. Toffoli, O. Christiansen, “An Adaptive Density-Guided Approach for the generation of potential energy surfaces of polyatomic molecules”, Theor. Chem. Acc. 2009, 123, 413 –429
• M. Sparta, D. T. I.-M. Høyvik, O. Christiansen, “Potential energy surfaces for vibrational structure calculations from a multiresolution adaptive density-guided approach: implementation and test calculations”, J. Phys. Chem. A 2009, 113, 8712–8723
• E. L. Klinting, B. Thomsen, I. H. Godtliebsen, O. Christiansen, “Employing general fit-bases for construction of potential energy surfaces with an adaptive density-guided approach”, The Journal of Chemical Physics Feb. 2018, 148, 064113
• C. König, O. Christiansen, “Linear-scaling generation of potential energy surfaces using a double incremental expansion”, J. Chem. Phys. 2016, 145, 064105
• G. Schmitz, D. G. Artiukhin, O. Christiansen, “Approximate high mode coupling potentials using Gaussian process regression and adaptive density guided sampling”, The Journal of Chemical Physics 2019, 150, 131102
• G. Schmitz, E. L. Klinting, O. Christiansen, "A Gaussian process regression adaptive density guided approach for potential energy surface construction.", The Journal of Chemical Phyics 2020, 153, 064105
• D. G. Artiukhin, I. H. Godtliebsen, G. Schmitz, O. Christiansen, "Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules", The Journal of Chemical Physics July 2023, 159, 024102
• N, M. Høyer, O. Christiansen, "Quasi-direct quantum molecular dynamics: The time-dependent adaptive density-guided approach for potential energy surface construction.", Journal of Chemical Theory and Computation 2024, 20, 558–579

Vibrational Self-Consistent-Field

• M. B. Hansen, M. Sparta, P. Seidler, O. Christiansen, D. Toffoli, “A new formulation and implementation of vibrational self-consistent field (VSCF) theory”, J. Chem. Theo. and Comp. 2010, 6, 235–248
• O. Christiansen, “A second quantization formulation of multi-mode dynamics”, J. Chem. Phys. 2004, 120, 2140–2148

Vibrational Møller-Plesset perturbation theory

• O. Christiansen, “Møller-Plesset perturbation theory for vibrational wave functions”, J. Chem. Phys. 2003, 119, 5773–5781
• E. Matito, J. M. Barroso, E. Besalú, O Christiansen, J. M. Luis, “The vibrational auto-adjusting perturbation theory”, Theor. Chem. Acc. 2009, 123, 41–49

Vibrational Coupled Cluster

• O. Christiansen, “Vibrational coupled cluster theory”, J. Chem. Phys. 2004, 120, 2149–2159
• O. Christiansen, “A second quantization formulation of multi-mode dynamics”, J. Chem. Phys. 2004, 120, 2140–2148
• P. Seidler, M. B. Hansen, O. Christiansen, “Towards fast computations of correlated vibrational wave functions: Vibrational coupled cluster response excitation energies at the two-mode coupling level”, J. Chem. Phys. 2008, 128, 154113–12
• P. Seidler, O. Christiansen, “Automatic derivation and evaluation of vibrational coupled cluster theory equations”, J. Chem. Phys. 2009, 131, 234109–15
• P. Seidler, E. Matito, O. Christiansen, “Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: The VCC[2pt3] model”, J. Chem. Phys. 2009, 131, 034115–12
• A. Zoccante, P. Seidler, M. B. Hansen, O. Christiansen, “Approximate inclusion of four-mode couplings in vibrational coupled-cluster theory”, English, Journal of Chemical Physics 2012, 136, 204118–204118–12
• N. K. Madsen, I. H. Godtliebsen, O. Christiansen, “Efficient algorithms for solving the non-linear vibrational coupled-cluster equations using full and decomposed tensors”, The Journal of Chemical Physics 2017, 146, 134110

VCC Response Theory

• P. Seidler, O. Christiansen, “Vibrational excitation energies from vibrational coupled cluster response theory”, J. Chem. Phys. 2007, 126, 204101
• P. Seidler, M. Sparta, O. Christiansen, “Vibrational coupled cluster response theory: A general implementation”, J. Chem. Phys. 2011, 134, 054119–15
• B. Thomsen, M. B. Hansen, P. Seidler, O. Christiansen, “Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm”, English, Journal of Chemical Physics 2012, 136, 124101–124101–17
• I. H. Godtliebsen, O. Christiansen, “A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation”, Physical Chemistry Chemical Physics 2013
• I. H. Godtliebsen, O. Christiansen, “Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states”, The Journal of Chemical Physics Oct. 2015, 143, 134108

Time dependent Vibrational Coupled Cluster

• M. B. Hansen, N. K. Madsen, O. Christiansen, "Extended vibrational coupled cluster: Stationary states and dynamics", The Journal of Chemical Physics 2020, 153, 044133
• M. B. Hansen, N. K. Madsen, A. Zoccante, O. Christiansen, "Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level", The Journal of Chemical Physics 2019, 151, 154116
• A. B. Jensen, M. G. Højlund, A. Zoccante, N. K. Madsen, O. Christiansen, "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 November 2023, 159, 204106
• M. G. Højlund, O. Christiansen, "A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets.", The Journal of Chemical Physics May 2024, 160, 174119
• M. G. Højlund, A. B. Jensen, A. Zoccante, O. Christiansen, "Bivariational time-dependent wave functions with biorthogonal adaptive basis sets: General formulation and regularization of equations of motion through polar decomposition.", The Journal of Chemical Physics December 2022, 157, 234104
• M. G. Højlund, A. Zoccante, O. Christiansen, "General exponential basis set parametrization: Application to time-dependent bivariational wave functions.", The Journal of Chemical Physics May 2023, 158, 204104

Multi-configuration Time-dependent Hartree

• N. K. Madsen, M. B. Hansen, G. Worth, O. Christiansen, "MR-MCTDH[n]: Flexible Configuration Spaces and Nonadiabatic Dynamics within the MCTDH[n] Framework", Journal of Chemical Theory andd Computation 2020, 16, 4087-4097
• N. K. Madsen, M. B. Hansen, G. Worth, O. Christiansen, "Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: the MCTDH[n] hierarchy", The Journal of Chemical Physics 2020, 152, 084101
• N. K. Madsen, M. B. Hansen, A. Zoccante, K. Monrad, M. B. Hansen, O. Christiansen, "Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization", The Journal of Chemical Physics 2018, 149, 134110

Vibrational Configuation Interaction

• P. Seidler, O. Christiansen, “Automatic derivation and evaluation of vibrational coupled cluster theory equations”, J. Chem. Phys. 2009, 131, 234109–15
• P. Seidler, M. B. Hansen, W. Györffy, D. Toffoli, O. Christiansen, “Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method”, J. Chem. Phys. 2010, 132, 164105–15
• I. H. Godtliebsen, O. Christiansen, “A band Lanczos approach for calculation of vibrational coupled cluster response functions: simultaneous calculation of IR and Raman anharmonic spectra for the complex of pyridine and a silver cation” Physical Chemistry Chemical Physics 2013, DOI 10.1039/C3CP50283J
• I. H. Godtliebsen, O. Christiansen, “Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states”, The Journal of Chemical Physics Oct. 2015, 143, 134108
• O. Christiansen, J. Kongsted, M. J. Paterson, J. M. Luis, “Linear Response functions for a vibrational configuration interaction state”, J. Chem. Phys. 2006, 125, 214309
• M. B. Hansen, O. Christiansen, C. Hättig, “Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions”, J. Chem. Phys. 2009, 131, 154101
• M. B. Hansen, O. Christiansen, “Vibrational contributions to cubic response functions from vibrational configuration interaction response theory”, Journal of Chemical Physics 2011, 135, 154107–154107–14

Tensor-Decomposition Methods

• N. K. Madsen, I. H. Godtliebsen, O. Christiansen, “Efficient algorithms for solving the non-linear vibrational coupled-cluster equations using full and decomposed tensors”, The Journal of Chemical Physics 2017, 146, 134110
• N. K. Madsen, I. H. Godtliebsen, S. A. Losilla, O. Christiansen, “Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational structure calculations”, The Journal of Chemical Physics Jan. 2018, 148, 024103

Primitive Basis

• D. Toffoli, M. Sparta, O. Christiansen, “Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone”, Mol. Phys. 2011, 109, 673–685

Interfaces

• G. Schmitz, O. Christiansen, “Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation”, The Journal of Chemical Physics 2018, 148, 241704

General Internal Coordinates

• F. Bader, D. Lauvergnat, O. Christiansen, "Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators", J. Chem. Phys. 2023, 159, 214107-1 - 214107-12
• F. Bader, D. Lauvergnat, O. Christiansen, "Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators", Phys. Chem. Chem. Phys. 2024, 26, 11469 - 11481
• E. L. Klinting, D. Lauvergnat, O. Christiansen, "Vibrational coupled cluster computations in polyspherical coordinates with the exact analytical kinetic energy operator", J. Chem. Theory Comput. 2020, 16, 4505 - 4520