Multi-layer Potfit: An accurate potential representation for efficient high-dimensional quantum dynamics

A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations

(2013) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled potential energy surface for the F(2P) + CH4 → HF + CH3 entrance channel and quantum dynamics of the CH4 · F− photodetachment

(2013) Till Westermann et al.   JOURNAL OF CHEMICAL PHYSICS

The multigrid POTFIT (MGPF) method: Grid representations of potentials for quantum dynamics of large systems

(2013) Daniel Peláez et al.   JOURNAL OF CHEMICAL PHYSICS

Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H + CH4 → H2 + CH3

(2013) Ralph Welsch et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality

(2013) David Lauvergnat et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method

(2012) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach

(2012) Mamadou Ndong et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials

(2012) Ralph Welsch et al.   JOURNAL OF CHEMICAL PHYSICS

Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde

(2012) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Potential Energy and Dipole Moment Surfaces for CS2: Determination of Molecular Vibrational Energies

(2012) Ekadashi Pradhan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Dynamics of the CH4·F–Complex

(2012) Robert Wodraszka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rovibrational energy transfer in collisions of H2with D2: a full-dimensional wave packet propagation study

(2012) Frank Otto et al.   MOLECULAR PHYSICS

Quantum dynamics of electron-transfer reactions: photoinduced intermolecular electron transfer in a porphyrin–quinone complex

(2012) Raffaele Borrelli et al.   MOLECULAR PHYSICS

Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach

(2011) Markus Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene

(2011) Till Westermann et al.   JOURNAL OF CHEMICAL PHYSICS

Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrödinger equation for C2H4

(2011) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate quantum-mechanical rate constants for a linear response Azzouz-Borgis proton transfer model employing the multilayer multiconfiguration time-dependent Hartree approach

(2011) Ian R. Craig et al.   JOURNAL OF CHEMICAL PHYSICS

Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations

(2011) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine

(2011) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature

(2010) Haobin Wang et al.   CHEMICAL PHYSICS

Hierarchical Singular Value Decomposition of Tensors

(2010) Lars Grasedyck   SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS

Erratum: “Rotational excitations in para-H2+para-H2 collisions: Full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces” [J. Chem. Phys. 128, 064305 (2008)]

(2009) Frank Otto et al.   JOURNAL OF CHEMICAL PHYSICS

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum

(2009) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues

(2009) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach

(2009) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

A New Scheme for the Tensor Representation

(2009) W. Hackbusch et al.   JOURNAL OF FOURIER ANALYSIS AND APPLICATIONS

Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

(2009) Fabien Gatti et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Rotational excitations in para-H2+para-H2 collisions: Full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces

(2008) Frank Otto et al.   JOURNAL OF CHEMICAL PHYSICS

A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

Tensor Rank and the Ill-Posedness of the Best Low-Rank Approximation Problem

(2008) Vin de Silva et al.   SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS