Linearization approximations and Liouville quantum-classical dynamics

被引:38
作者
Bonella, Sara [1 ,2 ]
Ciccotti, Giovanni [3 ]
Kapral, Raymond [4 ]
机构
[1] Univ Roma La Sapienza, Dept Phys, I-00185 Rome, Italy
[2] Univ Roma La Sapienza, CNISM Unit 1, I-00185 Rome, Italy
[3] Univ Coll Dublin, Sch Phys, Dublin 4, Ireland
[4] Univ Toronto, Dept Chem, Chem Phys Theory Grp, Toronto, ON M5S 3H6, Canada
基金
加拿大自然科学与工程研究理事会;
关键词
INITIAL-VALUE REPRESENTATION;
D O I
10.1016/j.cplett.2009.11.056
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We show that linearization methods, commonly used to approximate the evolution of the density operator in mixed quantum-classical systems, can be justified when a small parameter, the ratio of masses of the quantum subsystem and bath, is introduced. The same parameter enters in the derivation of the quantum-classical Liouville equation. Although its original derivation followed from a different formalism, here we show that the basis-free form of the quantum-classical Liouville equation for the density operator can also be obtained by linearization of the exact time evolution of this operator. These results show the equivalence among various quantum-classical schemes. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码:399 / 404
页数:6
相关论文
共 50 条
[21]   On the Husimi Version of the Classical Limit of Quantum Correlation Functions [J].
Choudhury, Sreeja Loho ;
Grossmann, Frank .
CONDENSED MATTER, 2020, 5 (01)
[22]   Quantum statistical dynamics with trajectories [J].
Ciccotti, G. ;
Coker, D. F. ;
Kapral, Raymond .
QUANTUM DYNAMICS OF COMPLEX MOLECULAR SYSTEMS, 2007, :275-+
[23]   On computing spectral densities from classical, semiclassical, and quantum simulations [J].
Gottwald, Fabian ;
Ivanov, Sergei D. ;
Kuehn, Oliver .
JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (08)
[24]   Multidimensional Quantum Trajectory Dynamics in Imaginary Time with Approximate Quantum Potential [J].
Garashchuk, Sophya ;
Vazhappilly, Tijo .
JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (48) :20595-20602
[25]   Semi-classical path integral non-adiabatic dynamics: a partial linearized classical mapping Hamiltonian approach [J].
Huo, Pengfei ;
Coker, David F. .
MOLECULAR PHYSICS, 2012, 110 (9-10) :1035-1052
[26]   COMPARATIVE STUDY OF SEMICLASSICAL APPROACHES TO QUANTUM DYNAMICS [J].
Schubert, G. ;
Filinov, V. S. ;
Matyash, K. ;
Schneider, R. ;
Fehske, H. .
INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2009, 20 (08) :1155-1186
[27]   Quantum dynamics through a handful of semiclassical trajectories [J].
Aieta, Chiara ;
Cazzaniga, Marco ;
Moscato, Davide ;
Lanzi, Cecilia ;
Bocchi, Lorenzo ;
Costanza, Matteo Michele ;
Ceotto, Michele ;
Conte, Riccardo .
RENDICONTI LINCEI-SCIENZE FISICHE E NATURALI, 2025, 36 (02) :445-455
[28]   Quasi-classical description of molecular dynamics based on Egorov's theorem [J].
Keller, Johannes ;
Lasser, Caroline .
JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (05)
[29]   Nuclear quantum effects in electronic (non)adiabatic dynamics [J].
Agostini, Federica ;
Tavernelli, Ivano ;
Ciccotti, Giovanni .
EUROPEAN PHYSICAL JOURNAL B, 2018, 91 (07)
[30]   Mixed Quantum and Forward-Backward Semiclassical Dynamics [J].
Bukhman, Ed ;
Makri, Nancy .
JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (26) :7183-7188