TY - JOUR
T1 - Non-adiabatic couplings in Liouville description of mixed quantum-classical dynamics
AU - Ando, Koji
PY - 2002/7/10
Y1 - 2002/7/10
N2 - An alternative Liouville formulation of mixed quantum-classical dynamics is presented, placing a particular focus on the non-adiabatic couplings in the adiabatic basis. Our formulation does not contain the 'momentum jump' operation which has played a vital role in the previous formulation by Kapral and Ciccotti [J, Chem. Phys. 110 (1999) 8919] in its trajectory implementation but has caused instability problem around the classical turning points. (C) 2002 Elsevier Science B.V. All rights reserved.
AB - An alternative Liouville formulation of mixed quantum-classical dynamics is presented, placing a particular focus on the non-adiabatic couplings in the adiabatic basis. Our formulation does not contain the 'momentum jump' operation which has played a vital role in the previous formulation by Kapral and Ciccotti [J, Chem. Phys. 110 (1999) 8919] in its trajectory implementation but has caused instability problem around the classical turning points. (C) 2002 Elsevier Science B.V. All rights reserved.
UR - http://www.scopus.com/inward/record.url?scp=0037054836&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)00848-5
DO - 10.1016/S0009-2614(02)00848-5
M3 - Letter
VL - 360
SP - 240
EP - 242
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -