Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

2008 ◽  
Vol 128 (9) ◽  
pp. 094101 ◽  
Author(s):  
Teruo Atsumi ◽  
Hiromi Nakai
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

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.

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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