scholarly journals Direct nonadiabatic quantum dynamics simulations of the photodissociation of phenol

2021 ◽  
Author(s):  
Georgia Christopoulou ◽  
Thierry Tran ◽  
Graham Worth
Keyword(s):  
Molecular Dynamics ◽  
Efficient Algorithm ◽  
Quantum Dynamics ◽  
Direct Dynamics ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations

Gaussian wavepacket methods are becoming popular for the investigation of nonadiabatic molecular dynamics. In the present work, a recently developed efficient algorithm for the Direct Dynamics variational Multi-Configurational Gaussian (DD-vMCG)...

scholarly journals Investigating Tunneling Controlled Chemical Reactions Through Ab-Initio Ring Polymer Molecular Dynamics

2021 ◽  
Author(s):  
Xinyang Li ◽  
Pengfei Huo
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Chemical Reaction ◽  
Quantum Tunneling ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Molecular System ◽  
Ring Polymer ◽  
Ring Polymer Molecular Dynamics ◽  
Dynamics Simulations

<div>We use the ab-initio ring polymer molecular dynamics (RPMD) approach to investigate tunneling controlled reactions in methylhydroxycarbene. Nuclear tunneling effects enable molecules to overcome the barriers which can not be overcome classically. Under low-temperature conditions, intrinsic quantum tunneling effects canfacilitate the chemical reaction in a pathway that is neither favored thermodynamically nor kinetically. This</div><div>behavior is referred to as the tunneling controlled chemical reaction and regarded as the third paradigm of chemical</div><div>reaction controls. In this work, we use the ab-initio RPMD approach to incorporate the tunneling effects in our quantum dynamics simulations. The reaction kinetics of two competitive reaction pathways at various temperatures are investigated with the Kohn-Sham density functional theory (KS-DFT) on-the-fly molecular dynamics simulations and the ring polymer quantization of the nuclei. The reaction rate constants obtained here agree extremely well with the experimentally measured rates. We demonstrate the feasibility of using ab-initio RPMD rate calculations in a realistic molecular system, and provide an interesting and important example for future investigations on reaction mechanisms dominated by quantum tunneling effects.</div>

scholarly journals Curve crossing in a manifold of coupled electronic states: direct quantum dynamics simulations of formamide

2018 ◽  
Vol 212 ◽  
pp. 191-215 ◽  
Author(s):  
K. Eryn Spinlove ◽  
Gareth W. Richings ◽  
Michael A. Robb ◽  
Graham A. Worth
Keyword(s):  
Quantum Dynamics ◽  
Organic Molecules ◽  
Potential Surface ◽  
Electronic States ◽  
Small Organic Molecules ◽  
Direct Dynamics ◽  
Dynamics Simulations ◽  
Curve Crossing

Fully quantum direct dynamics simulations generate the potential surface manifold for the photo-excited dynamics of small organic molecules.

scholarly journals Implementation of the Deutsch-Jozsa algorithm in excitonic circuits with quantum dynamics and classical molecular dynamics simulations

2021 ◽  
Author(s):  
Maria Castellanos ◽  
Adam Willard
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Dynamics ◽  
Quantum Algorithms ◽  
Design Strategies ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

In this manuscript, we examine design strategies for the development of excitonic circuits that are capable of performing simple 2-qubit multi-step quantum algorithms. Specifically, we compare two different strategies for...

Thermal Gaussian molecular dynamics for quantum dynamics simulations of many-body systems: Application to liquid para-hydrogen

2011 ◽  
Vol 134 (17) ◽  
pp. 174109 ◽  
Author(s):  
Ionuţ Georgescu ◽  
Jason Deckman ◽  
Laura J. Fredrickson ◽  
Vladimir A. Mandelshtam
Keyword(s):  
Molecular Dynamics ◽  
Quantum Dynamics ◽  
Para Hydrogen ◽  
Many Body ◽  
Many Body Systems ◽  
Dynamics Simulations

scholarly journals Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles

2017 ◽  
Vol 8 (3) ◽  
pp. 2179-2183 ◽  
Author(s):  
Mikko Muuronen ◽  
Shane M. Parker ◽  
Enrico Berardo ◽  
Alexander Le ◽  
Martijn A. Zwijnenburg ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Proton Transfer ◽  
Molecular Dynamics Simulations ◽  
Tio2 Nanoparticles ◽  
Hydroxyl Radicals ◽  
Water Oxidation ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations ◽  
Electron Proton Transfer

Nonadiabatic molecular dynamics simulations suggest an excited state electron proton transfer mechanism and explain the observation of mobile hydroxyl radicals.

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