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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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Quantum Drude friction for time-dependent density functional theory.

Daniel Neuhauser¹, Kenneth Lopata

¹Department of Chemistry and Biochemistry, UCLA, Los Angeles, California 90095-1569, USA. dxn@chem.ucla.edu

The Journal of Chemical Physics

|December 3, 2008

Summary

This summary is machine-generated.

We introduce a novel friction term for quantum dynamics that reduces system energy and prevents backscattering. This method enhances computational efficiency and enables simulations of complex systems like metal clusters.

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Area of Science:

Quantum Dynamics
Computational Physics
Materials Science

Background:

Friction is crucial in quantum dynamics for localization and multistage transfer.
Current methods involve memory functionals or system bath interactions.
A new approach is needed for efficient and accurate friction modeling.

Purpose of the Study:

Introduce a novel friction term that inherently reduces system energy.
Demonstrate the effectiveness of this friction term in simulations.
Explore its applicability to complex quantum systems and computational efficiency.

Main Methods:

Augmenting the Hamiltonian with a friction term involving current operators and local coefficients.
Fitting local coefficients to experimental data, sophisticated theories, or artificial construction.
Simulating a small jellium cluster in linear and nonlinear excitation regimes.

Main Results:

The introduced friction term consistently reduces system energy.
Energy damping exhibits a double-exponential decay: rapid short-time and slower long-time components.
The friction term stabilizes numerical propagation, allowing larger time-steps and reducing computational cost.

Conclusions:

The novel friction term provides a stable and computationally efficient method for quantum dynamics.
It accurately accounts for energy loss in systems like metal clusters.
Opens possibilities for simulating scattering and multistage conductance using time-dependent density functional theory.