Valence-bond description of chemical reactions on Born–Oppenheimer molecular dynamics trajectories

2009 ◽  
Vol 130 (15) ◽  
pp. 154309 ◽  
Author(s):  
Nao Noguchi ◽  
Haruyuki Nakano
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reactions ◽  
Valence Bond

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

2021 ◽  
Vol 125 (34) ◽  
pp. 18588-18596
Author(s):  
Lorena Alzate-Vargas ◽  
Samuel M. Blau ◽  
Evan Walter Clark Spotte-Smith ◽  
Srikanth Allu ◽  
Kristin A. Persson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reactions ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Insight Into

scholarly journals An Investigation into the Approximations Used in Wave Packet Molecular Dynamics for the Study of Warm Dense Matter

Plasma ◽  
2021 ◽  
Vol 4 (2) ◽  
pp. 294-308
Author(s):  
William A. Angermeier ◽  
Thomas G. White
Keyword(s):  
Molecular Dynamics ◽  
Wave Packet ◽  
Hydrogen Plasma ◽  
Valence Bond ◽  
Dense Matter ◽  
Basis Set ◽  
Warm Dense Matter ◽  
Scaling Parameters ◽  
Oppenheimer Approximation ◽  
Semi Empirical

Wave packet molecular dynamics (WPMD) has recently received a lot of attention as a computationally fast tool with which to study dynamical processes in warm dense matter beyond the Born–Oppenheimer approximation. These techniques, typically, employ many approximations to achieve computational efficiency while implementing semi-empirical scaling parameters to retain accuracy. We investigated three of the main approximations ubiquitous to WPMD: a restricted basis set, approximations to exchange, and the lack of correlation. We examined each of these approximations in regard to atomic and molecular hydrogen in addition to a dense hydrogen plasma. We found that the biggest improvement to WPMD comes from combining a two-Gaussian basis with a semi-empirical correction based on the valence-bond wave function. A single parameter scales this correction to match experimental pressures of dense hydrogen. Ultimately, we found that semi-empirical scaling parameters are necessary to correct for the main approximations in WPMD. However, reducing the scaling parameters for more ab-initio terms gives more accurate results and displays the underlying physics more readily.

ChemInform Abstract: Computational Molecular Dynamics of Chemical Reactions in Solution

ChemInform ◽  
2010 ◽  
Vol 24 (50) ◽  
pp. no-no
Author(s):  
R. M. WHITNELL ◽  
K. R. WILSON
Keyword(s):  
Molecular Dynamics ◽  
Chemical Reactions
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