Journal ArticleDOI
Calculation of Matrix Elements for One‐Dimensional Quantum‐Mechanical Problems
A. S. Dickinson,P. R. Certain +1 more
TLDR
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theory using matrix elements was studied in this paper, where transformation theory was used to solve the problem of matrix elements calculation.Abstract:
Matrix elements calculation for one dimensional quantum-mechanical problems using transformation theoryread more
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On the Effect of Initial Rotation on Reactivity. A Multi-Configuration Time-Dependent Hartree (MCTDH) Wave Packet Propagation Study on the H + D2 and D + H2 Reactive Scattering Systems †
TL;DR: In this article, the cumulative initial-state-selected reaction cross sections of the H + D2 and D + H2 systems are analyzed for collision energies up to 1.3 eV.
Journal ArticleDOI
Iterative diagonalization within the multi-configurational time-dependent Hartree approach: calculation of vibrationally excited states and reaction rates
Uwe Manthe,Frank Matzkies +1 more
TL;DR: An iterative diagonalization scheme for operators involving wavepacket propagations employing the multi-configurational time-dependent Hartree (MCTDH) approach is presented in this article.
Journal ArticleDOI
Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde
TL;DR: Studying the dependence of the tunneling splittings on the vibrational excitation, good agreement with available experimental results is found and intuitive interpretations of the results can be given.
Journal ArticleDOI
Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane
Till Westermann,Jongjin B. Kim,Marissa L. Weichman,Christian Hock,Tara I. Yacovitch,Juliana Palma,Daniel M. Neumark,Uwe Manthe +7 more
TL;DR: A clear picture of resonances in the F+CH4 system is deduced from high-resolution slow electron velocity-map imaging (SEVI) spectra and accurate full-dimensional (12D) quantum dynamics simulations in the picosecond regime.
Journal ArticleDOI
Time-dependent multiconfiguration methods for the numerical simulation of photoionization processes of many-electron atoms
TL;DR: In this article, the authors present two theoretical methods, the multiconfigurational time-dependent Hartree-Fock (MCTDHF) method and the timedependent restricted active space configuration interaction (TD-RASCI) method, which represent the wave function in a linear subspace of the many-body Hilbert space and follow particular strategies to avoid the exponential problem.
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