Semiclassical-limit molecular dynamics on multiple electronic surfaces

1997 ◽  
Vol 106 (12) ◽  
pp. 4918-4930 ◽  
Author(s):  
Craig C. Martens ◽  
Jian-Yun Fang
Keyword(s):  
Molecular Dynamics ◽  
Semiclassical Limit

scholarly journals OPTICAL ABSORPTION IN THE SOLITON MODEL FOR POLYACETYLENE

1996 ◽  
Vol 10 (10) ◽  
pp. 467-474 ◽  
Author(s):  
KRISTEL MICHIELSEN ◽  
HANS DE RAEDT
Keyword(s):  
Molecular Dynamics ◽  
Optical Absorption ◽  
Room Temperature ◽  
Semiclassical Limit ◽  
Quantum Molecular Dynamics ◽  
Simulation Data ◽  
Soliton Model ◽  
Good Agreement

A quantum molecular dynamics technique is used to compute the optical absorption at room-temperature for the soliton model for trans-polyacetylene in the semiclassical limit. Our simulation data for the optical absorption for dopant concentrations below 6% are in good agreement with experiment.

The semiclassical limit of the intermediate scattering function

1996 ◽  
Vol 89 (4) ◽  
pp. 1203-1207
Author(s):  
S. BONELLA ◽  
G. CICCOTTI ◽  
D.F. COKER
Keyword(s):  
Semiclassical Limit ◽  
Scattering Function ◽  
Intermediate Scattering Function
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