Journal ArticleDOI
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
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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.About:
This article is published in Physics Reports.The article was published on 2000-01-01. It has received 2053 citations till now. The article focuses on the topics: Multi-configuration time-dependent Hartree.read more
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Multilayer formulation of the multiconfiguration time-dependent Hartree theory
Haobin Wang,Michael Thoss +1 more
TL;DR: In this paper, a multilayer formulation of the multiconfiguration time-dependent Hartree (MCTDH) theory is presented, where the single-particle (SP) functions in the original MCTDH method are further expressed employing a timedependent multi-figurational expansion, and the Dirac-Frenkel variational principle is applied to optimally determine the equations of motion.
Journal ArticleDOI
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.
Journal ArticleDOI
Hierarchical Singular Value Decomposition of Tensors
TL;DR: This hierarchical SVD has properties like the matrix SVD (and collapses to the SVD in $d=2$), and it is proved that one can find low rank (almost) best approximations in a hierarchical format ($\mathcal{H}$-Tucker) which requires only $\ mathcal{O}((d-1)k^3+dnk)$ parameters.
Journal ArticleDOI
Revealing the spin-vibronic coupling mechanism of thermally activated delayed fluorescence.
Marc K. Etherington,Jamie Gibson,Heather F. Higginbotham,Thomas J. Penfold,Andrew P. Monkman +4 more
TL;DR: The vibronic coupling rISC model is used to predict this behaviour and describes how rISC and TADF are affected by external perturbation, substantiating the model of rISC.
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Perspective: Nonadiabatic dynamics theory.
TL;DR: This Perspective examines the most significant theoretical and computational obstacles to achieving nonadiabatic dynamics realism, and suggests some possible strategies that may prove fruitful.
References
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Journal ArticleDOI
On the Generators of Quantum Dynamical Semigroups
TL;DR: In this paper, the notion of a quantum dynamical semigroup is defined using the concept of a completely positive map and an explicit form of a bounded generator of such a semigroup onB(ℋ) is derived.
Book
Angular Momentum in Quantum Mechanics
TL;DR: In this article, the angular momentum, one of the most fundamental quantities in all of quantum mechanics, is introduced and a concise introduction to its application in atomic, molecular, and nuclear physics is provided.