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Kinetics in one-dimensional lattice gas and Ising models from time-dependent density-functional theory
M Kessler1, W Dieterich, H L Frisch
1Fachbereich Physik, Universität Konstanz, D-78457 Konstanz, Germany.
Summary
Time-dependent density-functional theory accurately models atomic diffusion and nonequilibrium processes in solids. This approach shows excellent agreement with simulations for interfacial kinetics and spin relaxation.
Area of Science:
- Condensed matter physics
- Materials science
- Computational physics
Background:
- Time-dependent density-functional theory (TDDFT) is a recent theoretical framework.
- TDDFT is proposed for atomic diffusion and nonequilibrium processes in solids.
- Assessing TDDFT's approximation of local equilibrium distribution functions is crucial.
Purpose of the Study:
- To test time-dependent density-functional theory against Monte Carlo simulations.
- To evaluate the representation of nonequilibrium states by local equilibrium distribution functions in TDDFT.
- To investigate interfacial kinetics and spin relaxation in one-dimensional lattice models.
Main Methods:
- Focus on one-dimensional lattice models for exact equilibrium property calculations.
- Utilize the free energy as a functional of density to determine thermodynamic driving forces.
- Compare TDDFT predictions with Monte Carlo simulation results.
Main Results:
- Excellent agreement found between TDDFT and Monte Carlo simulations.
- TDDFT accurately captures interfacial kinetics of atomic hopping.
- TDDFT effectively models spin relaxation processes.
Conclusions:
- Time-dependent density-functional theory provides a reliable method for studying nonequilibrium phenomena in solids.
- The findings suggest TDDFT's utility for more complex materials science problems.
- The basic approximation of TDDFT is validated by simulation results.