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Path integral density matrix dynamics : a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems
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Habershon, Scott (2013) Path integral density matrix dynamics : a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems. Journal of Chemical Physics, Volume 139 (Number 10). Article number 104107. doi:10.1063/1.4819322
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Official URL: http://dx.doi.org/10.1063/1.4819322
Abstract
We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by intro- ducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calcu- lations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
Official Date: | 12 September 2013 | ||||
Dates: |
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Volume: | Volume 139 | ||||
Number: | Number 10 | ||||
Page Range: | Article number 104107 | ||||
DOI: | 10.1063/1.4819322 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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