Voronoi dipole moments for the simulation of bulk phase vibrational spectra

2015 ◽  
Vol 17 (5) ◽  
pp. 3207-3213 ◽  
Author(s):  
Martin Thomas ◽  
Martin Brehm ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Electron Density ◽  
Vibrational Spectra ◽  
Dipole Moments ◽  
Voronoi Tessellation ◽  
Bulk Phase ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Voronoi tessellation of the electron density in ab initio molecular dynamics simulations is used to calculate vibrational spectra.

Ab Initio Molecular Dynamics of Column IV Microclusters

1990 ◽  
Vol 193 ◽  
Author(s):  
David A. Drabold ◽  
Stefan Klemm ◽  
Otto F. Sankey
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectra ◽  
Ground State ◽  
Spectral Estimation ◽  
Ab Initio Molecular Dynamics ◽  
Estimation Technique ◽  
Dynamics Simulations ◽  
Small Clusters

ABSTRACTWe report the results of ab-initio molecular dynamics simulations for small clusters of Si and C atoms. Ground-state geometries and vibrational spectra are presented. We also describe a Bayesian spectral estimation technique which we have found to be useful in analyzing molecular dynamics trajectories.

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