Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: Energy transfer spectrogram

2005 ◽  
Vol 123 (3) ◽  
pp. 034101 ◽  
Author(s):  
Yusuke Yamauchi ◽  
Hiromi Nakai
Keyword(s):  
Molecular Dynamics ◽  
Fourier Transform ◽  
Energy Transfer ◽  
Molecular Dynamics Simulation ◽  
Hybrid Approach ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Short Time Fourier Transform ◽  
Density Analysis ◽  
Short Time

scholarly journals Vibrational energy redistribution in crystalline nitromethane simulated by ab initio molecular dynamics

RSC Advances ◽  
2021 ◽  
Vol 11 (16) ◽  
pp. 9557-9567
Author(s):  
Meilin Lu ◽  
Zhaoyang Zheng ◽  
Gangbei Zhu ◽  
Yuxiao Wang ◽  
Yanqiang Yang
Keyword(s):  
Molecular Dynamics ◽  
Fourier Transform ◽  
Ab Initio ◽  
Vibrational Energy ◽  
Ab Initio Molecular Dynamics ◽  
Short Time Fourier Transform ◽  
Energy Redistribution ◽  
Mode Decomposition ◽  
Dynamics Simulations ◽  
Short Time

Ab initio molecular dynamics simulations (AIMD) are systematically performed to study the Vibrational Energy Redistribution (VER) in solid nitromethane (NM) by combining normal mode decomposition and short-time Fourier transform technique.

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