A quantum-classical approach to the molecular dynamics of butatriene cation with a realistic model Hamiltonian

2008 ◽  
Vol 10 (42) ◽  
pp. 6388 ◽  
Author(s):  
Subhankar Sardar ◽  
Amit Kumar Paul ◽  
Padmabati Mondal ◽  
Biplab Sarkar ◽  
Satrajit Adhikari
Keyword(s):  
Molecular Dynamics ◽  
Realistic Model ◽  
Classical Approach ◽  
Model Hamiltonian

scholarly journals Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

scholarly journals Kinetics of Ordering in Cu3Au : An Atomistic Approach

1992 ◽  
Vol 291 ◽  
Author(s):  
Zhigang Xi ◽  
Bulbul Chakraborty
Keyword(s):  
Monte Carlo ◽  
Growth Kinetics ◽  
Structure Factor ◽  
Effective Medium Theory ◽  
Realistic Model ◽  
Medium Theory ◽  
Anisotropic Scaling ◽  
Model Hamiltonian ◽  
Universal Feature ◽  
Kinetics Of

ABSTRACTWe study the kinetics of ordering in Cu3Au using a model Hamiltonian derived from the effective medium theory of chemical bonding. Monte Carlo simulations are used to investigate universal and non-universal features of the growth kinetics. Anisotropic scaling of the structure factor is observed in late-stage growth of ordered domains. The anisotropy is a non-universal feature determined by the details of the microscopic model, and we find that the anisotropy observed in the simulations is in excellent agreement with experiments on Cu3Au. The simulations are discussed in the context of theories of unstable growth. To our knowledge, this is the first study of kinetics in a realistic model Hamiltonian describing the material-specific properties of Cu3Au.

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