A quantum equation of motion for chemical reaction systems on an adiabatic double-well potential surface in solution based on the framework of mixed quantum-classical molecular dynamics

2008 ◽  
Vol 128 (4) ◽  
pp. 044507 ◽  
Author(s):  
Atsushi Yamada ◽  
Susumu Okazaki
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reaction ◽  
Potential Surface ◽  
Equation Of Motion ◽  
Reaction Systems ◽  
Chemical Reaction Systems ◽  
Quantum Equation ◽  
Classical Molecular Dynamics ◽  
Double Well Potential

Theoretical Development of Predicted Iteration Method for Considering Electron Dynamics in Quantum Molecular Dynamics

2011 ◽  
Author(s):  
Kentaro Doi ◽  
Satoyuki Kawano
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reaction ◽  
Dynamics Simulation ◽  
Theoretical Development ◽  
Theoretical Principle ◽  
Quantum Molecular Dynamics ◽  
Reaction Systems ◽  
Chemical Reaction Systems ◽  
Electronic Wavefunctions ◽  
Electron Transfers

In the present study, a theoretical principle of molecular dynamics methods is developed, in which electron transfers are taken into account effectively based on quantum mechanics. In chemical reaction systems, electrodynamics should be considered in the molecular dynamics simulation because electron transfers play an important role. In this study, an effective procedure is proposed to treat time evolutions of electronic wavefunctions. In the procedure, electronic wavefunctions can be transformed to other spaces such as Mulliken atomic charges or electrostatic potentials, and then their time evolutions are coupled with the motions of ionic cores. The present method is applied to some chemical reaction systems, and charge transfer effects can be treated successfully in molecular dynamics simulations. The importance of a coupling method of molecular dynamics and electrodynamics is described.

scholarly journals Variant and invariant states for chemical reaction systems

2015 ◽  
Vol 73 ◽  
pp. 23-33 ◽  
Author(s):  
D. Rodrigues ◽  
S. Srinivasan ◽  
J. Billeter ◽  
D. Bonvin
Keyword(s):  
Chemical Reaction ◽  
Reaction Systems ◽  
Chemical Reaction Systems ◽  
Invariant States

On decoupling rate processes in chemical reaction systems – Methods and applications

2018 ◽  
Vol 114 ◽  
pp. 296-305 ◽  
Author(s):  
Julien Billeter ◽  
Diogo Rodrigues ◽  
Sriniketh Srinivasan ◽  
Michael Amrhein ◽  
Dominique Bonvin
Keyword(s):  
Chemical Reaction ◽  
Reaction Systems ◽  
Chemical Reaction Systems ◽  
Rate Processes
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