Quantum dynamics in the highly discrete, commensurate Frenkel Kontorova model: A path-integral molecular dynamics study

2005 ◽  
Vol 122 (12) ◽  
pp. 124711 ◽  
Author(s):  
Florian R. Krajewski ◽  
Martin H. Müser
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Quantum Dynamics ◽  
Kontorova Model

scholarly journals Path-integral approximations to quantum dynamics

2021 ◽  
Vol 94 (7) ◽  
Author(s):  
Stuart C. Althorpe
Keyword(s):  
Molecular Dynamics ◽  
Correlation Function ◽  
Path Integral ◽  
Quantum Dynamics ◽  
Time Correlation ◽  
Time Correlation Function ◽  
Imaginary Time ◽  
Integral Methods ◽  
Ring Polymer ◽  
Recent Extension

Abstract Imaginary-time path-integral or ‘ring-polymer’ methods have been used to simulate quantum (Boltzmann) statistical properties since the 1980s. This article reviews the more recent extension of such methods to simulate quantum dynamics, summarising the chain of approximations that links practical path-integral methods, such as centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD), to the exact quantum Kubo time-correlation function. We focus on single-surface Born–Oppenheimer dynamics, using the infrared spectrum of water as an illustrative example, but also survey other recent applications and practical techniques, as well as the limitations of current methods and their scope for future development. Graphic abstract

Small matrix modular path integral: iterative quantum dynamics in space and time

2021 ◽  
Author(s):  
Nancy Makri
Keyword(s):  
Path Integral ◽  
Quantum Dynamics ◽  
Matrix Decomposition ◽  
Propagation Time ◽  
Molecular Aggregates ◽  
Space And Time ◽  
Small Matrix

This work presents a small matrix decomposition of the modular path integral for spin arrays or molecular aggregates, which leads to an iterative treatment with respect to the units that comprise the system and the propagation time.

Dynamics and kinetics of the Si(1D) + H2/D2 reactions on a new global ab initio potential energy surface

2021 ◽  
Vol 23 (10) ◽  
pp. 6141-6153
Author(s):  
Jianwei Cao ◽  
Yanan Wu ◽  
Haitao Ma ◽  
Zhitao Shen ◽  
Wensheng Bian
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Molecular Dynamics Calculations ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Kinetics Of

Quantum dynamics and ring polymer molecular dynamics calculations reveal interesting dynamical and kinetic behaviors of an endothermic complex-forming reaction.

Quantum dynamics via adiabatic ab initio centroid molecular dynamics

1999 ◽  
Vol 118 (2-3) ◽  
pp. 166-184 ◽  
Author(s):  
Dominik Marx ◽  
Mark E. Tuckerman ◽  
Glenn J. Martyna
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantum Dynamics

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

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