scholarly journals Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide

2020 ◽  
Vol 153 (20) ◽  
pp. 204104
Author(s):  
Michele Gandolfi ◽  
Alessandro Rognoni ◽  
Chiara Aieta ◽  
Riccardo Conte ◽  
Michele Ceotto
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Vibrational Spectroscopy ◽  
Divide And Conquer ◽  
Initial Value ◽  
Initial Value Representation ◽  
Value Representation

scholarly journals First-principles semiclassical initial value representation molecular dynamics

2009 ◽  
Vol 11 (20) ◽  
pp. 3861 ◽  
Author(s):  
Michele Ceotto ◽  
Sule Atahan ◽  
Sangwoo Shim ◽  
Gian Franco Tantardini ◽  
Alán Aspuru-Guzik
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Initial Value ◽  
Initial Value Representation ◽  
Value Representation

scholarly journals Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

2009 ◽  
Vol 130 (23) ◽  
pp. 234113 ◽  
Author(s):  
Michele Ceotto ◽  
Sule Atahan ◽  
Gian Franco Tantardini ◽  
Alán Aspuru-Guzik
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Coherent States ◽  
Initial Value ◽  
Initial Value Representation ◽  
Value Representation

scholarly journals Graphics processing units accelerated semiclassical initial value representation molecular dynamics

2014 ◽  
Vol 140 (17) ◽  
pp. 174109 ◽  
Author(s):  
Dario Tamascelli ◽  
Francesco Saverio Dambrosio ◽  
Riccardo Conte ◽  
Michele Ceotto
Keyword(s):  
Molecular Dynamics ◽  
Graphics Processing Units ◽  
Initial Value ◽  
Initial Value Representation ◽  
Graphics Processing ◽  
Value Representation
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