scholarly journals Electron-phonon interaction within classical molecular dynamics

2016 ◽  
Vol 94 (2) ◽  
Author(s):  
A. Tamm ◽  
G. Samolyuk ◽  
A. A. Correa ◽  
M. Klintenberg ◽  
A. Aabloo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Phonon Interaction ◽  
Electron Phonon Interaction ◽  
Classical Molecular Dynamics

The Effects of the Electron-Phonon Interaction on the Vibrational Anomalies and Polymorphism in Titanium

1997 ◽  
Vol 491 ◽  
Author(s):  
J. L. Gavartin ◽  
D. J. Bacon
Keyword(s):  
Molecular Dynamics ◽  
Low Temperatures ◽  
Tight Binding ◽  
Phonon Interaction ◽  
Frequency Shifts ◽  
Electron Phonon Interaction ◽  
Electron Density Of States ◽  
Ω Phase ◽  
Molecular Dynamics Methods ◽  
Lattice Distortions

AbstractWe apply the frozen phonon and molecular dynamics methods within the semiempirical orthogonal tight-binding framework to study the anomalous behaviour of the (0001) optical longitudinal (LO) and transverse (TO) phonons in the low temperature hep phase of Ti, and the ⅔[111]L and ½[110]T1 phonons in the high temperature bec phase. We demonstrate that, in agreement with previous findings in Zr, the anomalous thermal frequency shifts in hep Ti are related to the strong coupling of the electron density of states (DOS) to the particular lattice distortions. The distortions along the bec ⅔[111]L and ½[110]T1 phonons also significantly affect the DOS, resulting in the instability of these modes at low temperatures and triggering the bcc-hep and bcc-ω phase transformations.

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

2018 ◽  
Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Rates ◽  
Nucleophilic Attack ◽  
Classical Molecular Dynamics ◽  
Ubiquitin Conjugating Enzyme ◽  
Conjugating Enzyme

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.

The simulation of the electron-phonon interaction in silicon

2018 ◽  
Vol 30 (12) ◽  
pp. 3-16
Author(s):  
A. Berezin ◽  
◽  
Yu. Volkov ◽  
M. Markov ◽  
I. Tarakanov ◽  
...  
Keyword(s):  
Phonon Interaction ◽  
Electron Phonon Interaction

Linear electron-phonon interaction in dye-doped polymers

1989 ◽  
Vol 162 (3) ◽  
pp. 217-220 ◽  
Author(s):  
S. Saikan ◽  
A. Imaoka ◽  
Y. Kanematsu ◽  
T. Kishida
Keyword(s):  
Linear Electron ◽  
Phonon Interaction ◽  
Electron Phonon Interaction ◽  
Doped Polymers
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