The multistate multimode vibronic dynamics of benzene radical cation with a realistic model Hamiltonian using a parallelized algorithm of the quantumclassical approach

2009 ◽  
Vol 130 (14) ◽  
pp. 144302 ◽  
Author(s):  
Subhankar Sardar ◽  
Amit Kumar Paul ◽  
Rahul Sharma ◽  
Satrajit Adhikari
Keyword(s):  
Radical Cation ◽  
Realistic Model ◽  
Model Hamiltonian

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.

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 Magnetism of NaFePO4 and related polyanionic compounds

2018 ◽  
Vol 20 (19) ◽  
pp. 13497-13507 ◽  
Author(s):  
Oier Arcelus ◽  
Sergey Nikolaev ◽  
Javier Carrasco ◽  
Igor Solovyev
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Cathode Material ◽  
First Principles ◽  
Molecular Level ◽  
Electronic Structure Calculations ◽  
Realistic Model ◽  
Model Hamiltonian ◽  
Structure Calculations

The magnetic properties of NaFePO4, an important cathode material for Na-ion batteries, are investigated at the molecular level, by constructing and solving realistic model Hamiltonian, extracted from first-principles electronic structure calculations.

On the influence of specimen thickness in TEM images of super-conducting vortices

1996 ◽  
Vol 54 ◽  
pp. 724-725
Author(s):  
J. Bonevich ◽  
D. Capacci ◽  
G. Pozzi ◽  
K. Harada ◽  
H. Kasai ◽  
...  
Keyword(s):  
Flux Line ◽  
Analytical Form ◽  
Realistic Model ◽  
Electron Holography ◽  
Specimen Thickness ◽  
Flux Tubes ◽  
Analytical Expression ◽  
Flux Lines ◽  
Normal Core ◽  
Two Parameters

The successful observation of superconducting flux lines (fluxons) in thin specimens both in conventional and high Tc superconductors by means of Lorentz and electron holography methods has presented several problems concerning the interpretation of the experimental results. The first approach has been to model the fluxon as a bundle of flux tubes perpendicular to the specimen surface (for which the electron optical phase shift has been found in analytical form) with a magnetic flux distribution given by the London model, which corresponds to a flux line having an infinitely small normal core. In addition to being described by an analytical expression, this model has the advantage that a single parameter, the London penetration depth, completely characterizes the superconducting fluxon. The obtained results have shown that the most relevant features of the experimental data are well interpreted by this model. However, Clem has proposed another more realistic model for the fluxon core that removes the unphysical limitation of the infinitely small normal core and has the advantage of being described by an analytical expression depending on two parameters (the coherence length and the London depth).

Sign in / Sign up

Export Citation Format

Share Document