Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach

Area of Science:

• Quantum chemistry
• Theoretical chemistry
• Computational physics

Background:

• Understanding quantum electron-vibrational dynamics is crucial for molecular systems.
• Finite temperature effects significantly influence these dynamics.
• Existing methods like density matrix formulation can be computationally intensive.

Purpose of the Study:

• To develop a more efficient theoretical framework for quantum dynamics at finite temperatures.
• To present a novel approach based on thermo field dynamics.
• To demonstrate the numerical advantages of this new method.

Main Methods:

• Utilizing thermo field dynamics theory to incorporate temperature effects within Hilbert space.
• Avoiding the use of Liouville space for temperature treatment.
• Implementing a novel tensor train (matrix product states) propagation technique for solving thermo field dynamics equations.

Main Results:

• The thermo field dynamics approach demonstrates key numerical advantages compared to the density matrix formulation.
• The tensor train propagation technique proves effective for solving the equations.
• Successful application to model spin-boson systems.

Conclusions:

• The presented thermo field dynamics approach is a promising tool for simulating quantum dynamics in complex molecular systems at finite temperatures.
• This method offers a computationally efficient alternative for studying temperature-dependent quantum phenomena.