Journal ArticleDOI
Multilayer formulation of the multiconfiguration time-dependent Hartree theory
Haobin Wang,Michael Thoss +1 more
TLDR
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.Abstract:
A multilayer (ML) formulation of the multiconfiguration time-dependent Hartree (MCTDH) theory is presented. In this new approach, the single-particle (SP) functions in the original MCTDH method are further expressed employing a time-dependent multiconfigurational expansion. The Dirac–Frenkel variational principle is then applied to optimally determine the equations of motion. Following this strategy, the SP groups are built in several layers, where each top layer SP can contain many more Cartesian degrees of freedom than in the previous formulation of the MCTDH method. As a result, the ML-MCTDH method has the capability of treating substantially more physical degrees of freedom than the original MCTDH method, and thus significantly enhances the ability of carrying out quantum dynamical simulations for complex molecular systems. The efficiency of the new formulation is demonstrated by converged quantum dynamical simulations for systems with a few hundred to a thousand degrees of freedom.read more
Citations
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Journal ArticleDOI
MCTDH-X: The multiconfigurational time-dependent Hartree method for indistinguishable particles software
Rui Lin,Paolo Molignini,Luca Papariello,Marios C. Tsatsos,Camille Lévêque,Storm E. Weiner,Elke Fasshauer,Ramasubramanian Chitra,Axel U. J. Lode +8 more
TL;DR: The MCTDH-X software as discussed by the authors is a set of programs and scripts to compute, analyze, and visualize solutions for the time-dependent and time-independent many-body Schrodinger equation for indistinguishable quantum particles.
Journal Article
Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems
TL;DR: The time-dependent restricted-active-space self-consistent field (TD-RASSCF) as discussed by the authors is a wave function based approach to solve the Schrodinger equation for a system of interacting bosons.
Journal ArticleDOI
Tensor Network Path Integral Study of Dynamics in B850 LH2 Ring with Atomistically Derived Vibrations.
Amartya Bose,Peter L. Walters +1 more
TL;DR: In this paper , a multisite tensor network path integral (MS-TNPI) is used to simulate the exciton transport and the absorption spectrum of a B850 bacteriochlorophyll (BChl) ring.
DissertationDOI
Theory of ultrafast electron transfer from localized quantum states at surfaces .
TL;DR: In this article, a theoretical description of resonant charge injection at surfaces using a combination of density functional theory and Green's functions is presented, and a close comparison with available data from corehole clock experiments is maintained throughout the work and confirms the validity and predictive power of the first-principles approach.
Journal ArticleDOI
A quantum-mechanical tier model for phonon-driven vibrational relaxation dynamics of adsorbates at surfaces.
TL;DR: The tier model provides much more information and insight into mechanisms of vibration-phonon couplings at surfaces, and gives more reliable estimates of the adsorbate vibrational lifetimes.
References
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Journal ArticleDOI
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.
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Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2
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