Non-adiabatic couplings in Liouville description of mixed quantum-classical dynamics

Koji Ando

doi:10.1016/S0009-2614(02)00848-5

Non-adiabatic couplings in Liouville description of mixed quantum-classical dynamics

Koji Ando

Chemistry

Research output: Contribution to journal › Letter

19 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	240-242
Number of pages	3
Journal	Chemical Physics Letters
Volume	360
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(02)00848-5
Publication status	Published - 10 Jul 2002

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title = "Non-adiabatic couplings in Liouville description of mixed quantum-classical dynamics",

abstract = "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.",

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AU - Ando, Koji

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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 - https://www.scopus.com/pages/publications/0037054836

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 -

Non-adiabatic couplings in Liouville description of mixed quantum-classical dynamics

Abstract

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