Journal ArticleDOI
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion
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In this paper, the authors introduced and discussed revised integration schemes which are more efficient for systems, where the Hamiltonian includes a general potential energy function, and employed the same basic ideas.About:
This article is published in Chemical Physics.The article was published on 2006-10-26. It has received 57 citations till now. The article focuses on the topics: Multi-configuration time-dependent Hartree & Hartree.read more
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A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
TL;DR: A multilayer extension of the correlation discrete variable representation (CDVR) scheme employed in MCTDH calculations studying quantum dynamics on general potential energy surfaces is developed and tested in a simple numerical application and might offer a perspective to rigorously describe the quantum dynamics of larger polyatomic systems.
Journal ArticleDOI
Multilayer multi-configuration time-dependent Hartree method: implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine
Oriol Vendrell,Hans-Dieter Meyer +1 more
TL;DR: Results of similar quality than the best available MCTDH benchmark, which is based on a wavepacket with 4.6×10(7)time-dependent coefficients, are obtained with a much more compact wavefunction consisting of only 4.5× 10(5) coefficients and requiring a shorter computation time.
Journal ArticleDOI
Multilayer multiconfiguration time-dependent Hartree method: implementation and applications to a Henon-Heiles hamiltonian and to pyrazine.
Oriol Vendrell,Hans-Dieter Meyer +1 more
TL;DR: In this article, the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is discussed and a fully general implementation for any number of layers based on the recursive MCTDH algorithm given by Manthe [J. Phys.
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Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method
TL;DR: The multiconfiguration time-dependent Hartree (MCTDH) method is a powerful and general algorithm for solving the timedependent Schr¨ odinger equation as discussed by the authors, which has been applied in many applications.
Journal ArticleDOI
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach
TL;DR: The present work shows that serious problems arise when this original multilayer CDVR approach is applied for accurate calculations of vibrational states and a solution is presented which uses a revised scheme to define the time-dependent DVR grids entering into the CDVR scheme.
References
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The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
TL;DR: In this article, a review of the multiconfiguration time-dependent Hartree (MCTDH) method for propagating wavepackets is given, and the formal derivation, numerical implementation, and performance of the method are detailed.
Journal ArticleDOI
The multi-configurational time-dependent Hartree approach
TL;DR: 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.
Journal ArticleDOI
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
TL;DR: Two families of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn and nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic are presented.
Journal ArticleDOI
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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Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl
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An efficient and robust integration scheme for the equations of motion of the multiconfiguration time-dependent Hartree (MCTDH) method
M. H. Beck,Hans-Dieter Meyer +1 more