A numerical test of different integral conditioning approximations for a semiclassical initial value representation for wavepacket propagation

1998 ◽  
Vol 286 (5-6) ◽  
pp. 361-368 ◽  
Author(s):  
Brianna E Guerin ◽  
Michael F Herman
Keyword(s):  
Numerical Test ◽  
Initial Value ◽  
Initial Value Representation ◽  
Wavepacket Propagation ◽  
Value Representation

Rate constants and isotope effects for the CH3+H2→CH4+H reaction by an approximate semiclassical initial-value representation method

2001 ◽  
Vol 341 (3-4) ◽  
pp. 351-357 ◽  
Author(s):  
Antonio Fernández-Ramos ◽  
Emilio Martı́nez-Núñez ◽  
Zorka Smedarchina ◽  
Saulo A. Vázquez
Keyword(s):  
Rate Constants ◽  
Isotope Effects ◽  
Initial Value ◽  
Initial Value Representation ◽  
Representation Method ◽  
Value Representation

A study of the semiclassical initial value representation at short times

2002 ◽  
Vol 116 (14) ◽  
pp. 5925-5932 ◽  
Author(s):  
Joachim Ankerhold ◽  
Markus Saltzer ◽  
Eli Pollak
Keyword(s):  
Initial Value ◽  
Initial Value Representation ◽  
Short Times ◽  
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 Determination of molecular vibrational state energies using the ab initio semiclassical initial value representation: Application to formaldehyde

2011 ◽  
Vol 134 (9) ◽  
pp. 094110 ◽  
Author(s):  
Stephanie Y. Y. Wong ◽  
David M. Benoit ◽  
Marius Lewerenz ◽  
Alex Brown ◽  
Pierre-Nicholas Roy
Keyword(s):  
Ab Initio ◽  
Vibrational State ◽  
Initial Value ◽  
Initial Value Representation ◽  
Value Representation
Sign in / Sign up

Export Citation Format

Share Document