scholarly journals Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization

2013 ◽  
Vol 139 (21) ◽  
pp. 214102 ◽  
Author(s):  
Petros Souvatzis ◽  
Anders M. N. Niklasson
Keyword(s):  
Molecular Dynamics ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems

2016 ◽  
Vol 18 (14) ◽  
pp. 9799-9808 ◽  
Author(s):  
You-Liang Zhu ◽  
Zhong-Yuan Lu ◽  
Giuseppe Milano ◽  
An-Chang Shi ◽  
Zhao-Yan Sun
Keyword(s):  
Molecular Dynamics ◽  
Electrostatic Interactions ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Particle Field ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Hybrid Computer ◽  
Self Consistent Field Theory

An effective hybrid computer simulation method combining molecular dynamics and self-consistent field theory is developed by including electrostatic interactions.

scholarly journals Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases

Energies ◽  
2021 ◽  
Vol 14 (16) ◽  
pp. 5021
Author(s):  
Irmgard Frank ◽  
Ebrahim Nadimi
Keyword(s):  
Molecular Dynamics ◽  
Pure Water ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Field Calculation ◽  
Reaction Conditions ◽  
Reaction Behavior ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Electrolysis is potentially a valuable tool for cleansing waste water. One might even hope that it is possible to synthesize valuable products in this way. The question is how the reaction conditions can be chosen to obtain desired compounds. In the present study we use Car–Parrinello molecular dynamics to simulate the reaction of nucleobases under electrolytic conditions. We use our own scheme (F. Hofbauer, I. Frank, Chem. Eur. J., 18, 277, 2012) for simulating the conditions after the electron transfer in a self-consistent field calculation. This scheme was employed previously to the electrolysis of pure water and of polluted solutions. On the picosecond timescale, we find a strongly different reaction behavior for each of the four nucleobases contained in DNA.

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