High-Dimensional Quantum Dynamics Study on Excitation-Specific Surface Scattering Including Lattice Effects of a Five-Atom Surface Cell

2021 ◽  
Author(s):  
Qingyong Meng ◽  
Markus Schröder ◽  
Hans-Dieter Meyer
Keyword(s):  
Specific Surface ◽  
Quantum Dynamics ◽  
Surface Scattering ◽  
High Dimensional ◽  
Lattice Effects ◽  
Surface Cell

Time‐independent quantum dynamics for diatom–surface scattering

1993 ◽  
Vol 98 (11) ◽  
pp. 9040-9052 ◽  
Author(s):  
Peter Saalfrank ◽  
William H. Miller
Keyword(s):  
Quantum Dynamics ◽  
Surface Scattering

Parallel methods for high-dimensional quantum dynamics

2010 ◽  
Vol 181 (3) ◽  
pp. 455-461 ◽  
Author(s):  
Xiao-Gang Wang ◽  
Tucker Carrington
Keyword(s):  
Quantum Dynamics ◽  
High Dimensional ◽  
Parallel Methods

Time-resolved spectra of I2 in a krypton crystal by G-MCTDH simulations: nonadiabatic dynamics, dissipation and environment driven decoherence

2020 ◽  
Vol 221 ◽  
pp. 30-58 ◽  
Author(s):  
David Picconi ◽  
Irene Burghardt
Keyword(s):  
Quantum Dynamics ◽  
Time Dependent ◽  
High Dimensional ◽  
Nonadiabatic Dynamics ◽  
Time Resolved ◽  
Pump Probe

Time- and frequency-resolved pump-probe spectra of I2 in a krypton crystal are calculated and analyzed using high-dimensional multi-state quantum dynamics by the Gaussian-based multi-configuration time-dependent Hartree (G-MCTDH) method.

scholarly journals Constructing High-Dimensional Neural Network Potential Energy Surfaces for Gas–Surface Scattering and Reactions

2018 ◽  
Vol 122 (3) ◽  
pp. 1761-1769 ◽  
Author(s):  
Qinghua Liu ◽  
Xueyao Zhou ◽  
Linsen Zhou ◽  
Yaolong Zhang ◽  
Xuan Luo ◽  
...  
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Surface Scattering ◽  
High Dimensional ◽  
Energy Surfaces

scholarly journals Computing quantum dynamics in the semiclassical regime

Acta Numerica ◽  
2020 ◽  
Vol 29 ◽  
pp. 229-401
Author(s):  
Caroline Lasser ◽  
Christian Lubich
Keyword(s):  
Quantum Dynamics ◽  
Wave Packets ◽  
Time Integration ◽  
Classical Mechanics ◽  
High Dimensional ◽  
High Dimensions ◽  
Expectation Values ◽  
Direct Computation ◽  
Semiclassical Regime ◽  
Numerical Approaches

The semiclassically scaled time-dependent multi-particle Schrödinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This paper reviews and studies numerical approaches that are robust to the small semiclassical parameter. We present and analyse variationally evolving Gaussian wave packets, Hagedorn’s semiclassical wave packets, continuous superpositions of both thawed and frozen Gaussians, and Wigner function approaches to the direct computation of expectation values of observables. Making good use of classical mechanics is essential for all these approaches. The arising aspects of time integration and high-dimensional quadrature are also discussed.

Sign in / Sign up

Export Citation Format

Share Document