Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates

2007 ◽  
Vol 127 (5) ◽  
pp. 054105 ◽  
Author(s):  
Bilkiss B. Issack ◽  
Pierre-Nicholas Roy
Keyword(s):  
Molecular Dynamics ◽  
Quantum Molecular Dynamics ◽  
Initial Value ◽  
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Initial Value Representation ◽  
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scholarly journals First-principles semiclassical initial value representation molecular dynamics

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pp. 3861 ◽  
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Sule Atahan ◽  
Sangwoo Shim ◽  
Gian Franco Tantardini ◽  
Alán Aspuru-Guzik
Keyword(s):  
Molecular Dynamics ◽  
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Initial Value ◽  
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scholarly journals Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

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

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pp. 174109 ◽  
Author(s):  
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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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