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Correlated electron-ion dynamics with open boundaries: formalism
D R Bowler1, Andrew P Horsfield, Cristián G Sánchez
1International Centre for Young Scientists (ICYS), NIMS, Namiki 1-1, Tsukuba, Ibaraki 305-0044, Japan. Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK.
We developed a new method for studying electron-ion interactions with open boundaries. This approach reveals how electron currents heat quantum ion energy while classical energy cools, advancing our understanding of correlated dynamics.
Area of Science:
- Physics
- Computational Science
- Materials Science
Background:
- Understanding electron-ion dynamics is crucial for many physical phenomena.
- Simulating these interactions under open boundary conditions presents significant challenges.
Purpose of the Study:
- To extend a new formalism for correlated electron-ion dynamics to systems with open boundary conditions.
- To investigate the effects of electron-ion interactions on ionic kinetic energy and current-induced heating.
Main Methods:
- Implementation of a new formalism at the first moment level.
- Analysis of correlated electron-ion fluctuations in an open system.
Main Results:
- Observed expected cooling in the classical part of ionic kinetic energy.
- Observed current-induced heating in the quantum contribution of ionic kinetic energy.
Conclusions:
- The developed formalism effectively handles open boundary conditions for electron-ion dynamics.
- The formalism is readily extendable to higher moments of electron-ion fluctuations, offering a pathway for more complex simulations.
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