Journal ArticleDOI
The multi-configurational time-dependent Hartree approach
TLDR
In this article, a multi-configurational approach to the time-dependent Schrodinger equation is proposed, which can be used for n degrees of freedom and for any choice of the number of configurations.About:
This article is published in Chemical Physics Letters.The article was published on 1990-01-05. It has received 1678 citations till now. The article focuses on the topics: Multi-configuration time-dependent Hartree & Hartree.read more
Citations
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Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl
TL;DR: In this article, the multiconfigurational timedependent Hartree (MCTDH) approximation to the timedependent Schrodinger equation is tested for a realistic three-dimensional example, the photodissociation of NOCl.
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Beyond Born-Oppenheimer: molecular dynamics through a conical intersection.
TL;DR: The basic theory required to understand and describe conical, and related, intersections is reviewed and an example is given using wavepacket dynamics simulations to demonstrate the prototypical features of how a molecular system passes through a conical intersection.
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A literature survey of low-rank tensor approximation techniques
TL;DR: This survey attempts to give a literature overview of current developments in low-rank tensor approximation, with an emphasis on function-related tensors.
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Experimental Observation of a Generalized Gibbs Ensemble
Tim Langen,Sebastian Erne,Sebastian Erne,Remi Geiger,Bernhard Rauer,Thomas Schweigler,Maximilian Kuhnert,Wolfgang Rohringer,Igor Mazets,Thomas Gasenzer,Jörg Schmiedmayer +10 more
TL;DR: It is shown experimentally that a degenerate one-dimensional Bose gas relaxes to a state that can be described by such a generalized ensemble, and this is verified through a detailed study of correlation functions up to 10th order.
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Spin-Vibronic Mechanism for Intersystem Crossing
TL;DR: The theory and fundamental principles of the spin-vibronic mechanism for ISC are presented, followed by empirical rules to estimate the rate of ISC within this regime.
References
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Journal ArticleDOI
The applicability of the third integral of motion: Some numerical experiments
Michel Henon,Carl Heiles +1 more
TL;DR: In this paper, the existence of a third isolating integral of motion in an axisymmetric potential was investigated by numerical experiments and it was found that the third integral exists for only a limited rage of initial conditions.
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Time-dependent quantum-mechanical methods for molecular dynamics
TL;DR: In this article, a general framework of time-dependent quantum-mechanical methods for molecular dynamics calculations is described, including the Fourier method, which is able to represent a system in phase space with the efficiency of one sampling point per unit volume in phasespace h, so that, with the proper choice of the initial wave function, exponential convergence is obtained in relation to the number of sampling points.
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Time‐dependent approach to semiclassical dynamics
TL;DR: In this paper, a wave packet is decomposed into time-dependent wave packets, which spread minimally and which execute classical or nearly classical trajectories, assuming a Gaussian form for the wave packets and equations of motion for the Gaussians.
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Time‐dependent self‐consistent field approximation for intramolecular energy transfer. I. Formulation and application to dissociation of van der Waals molecules
TL;DR: The time-dependent self-consistent field method (TDSCF) as mentioned in this paper has been applied to the study of intramolecular dynamics and unimolecular decomposition processes.
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Time dependent variational approach to semiclassical dynamics
TL;DR: The Dirac-Frenkel-McLachlan variational principle for the time dependent Schrodinger equation and a variational correction procedure for wavefunctions and transition amplitudes are reviewed in this paper.