Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling
Abstract
Stochastic Langevin dynamics has been traditionally used as a tool to describe nonequilibrium processes. When utilized in systems with collective modes, traditional Langevin dynamics relaxes all modes indiscriminately, regardless of their wavelength. We propose a generalization of Langevin dynamics that can capture a differential coupling between collective modes and the bath, by introducing spatial correlations in the random forces. This allows modeling the electronic subsystem in a metal as a generalized Langevin bath endowed with a concept of locality, greatly improving the capabilities of the two-temperature model. The specific form proposed here for the spatial correlations produces a physical wave-vector and polarization dependency of the relaxation produced by the electron-phonon coupling in a solid. We show that the resulting model can be used for describing the path to equilibration of ions and electrons and also as a thermostat to sample the equilibrium canonical ensemble. By extension, the family of models presented here can be applied in general to any dense system, solids, alloys, and dense plasmas. As an example, we apply the model to study the nonequilibrium dynamics of an electron-ion two-temperature Ni crystal.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group
- Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Arlington, VA (United States). Dept. of Mechanical Engineering
- George Washington Univ., Ashburn, VA (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
- Uppsala Univ. (Sweden). Dept. of Physics and Astronomy
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1458684
- Alternate Identifier(s):
- OSTI ID: 1436003; OSTI ID: 1459271
- Report Number(s):
- LLNL-JRNL-743460
Journal ID: ISSN 0031-9007; 898486; TRN: US1901505
- Grant/Contract Number:
- AC52-07NA27344; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 120; Journal Issue: 18; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; electron-phonon coupling; phonons; Langevin equation; molecular dynamics
Citation Formats
Tamm, Artur, Caro, Magdalena, Caro, Alfredo, Samolyuk, German D., Klintenberg, Mattias, and Correa, Alfredo A. Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling. United States: N. p., 2018.
Web. doi:10.1103/PhysRevLett.120.185501.
Tamm, Artur, Caro, Magdalena, Caro, Alfredo, Samolyuk, German D., Klintenberg, Mattias, & Correa, Alfredo A. Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling. United States. https://doi.org/10.1103/PhysRevLett.120.185501
Tamm, Artur, Caro, Magdalena, Caro, Alfredo, Samolyuk, German D., Klintenberg, Mattias, and Correa, Alfredo A. Fri .
"Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling". United States. https://doi.org/10.1103/PhysRevLett.120.185501. https://www.osti.gov/servlets/purl/1458684.
@article{osti_1458684,
title = {Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling},
author = {Tamm, Artur and Caro, Magdalena and Caro, Alfredo and Samolyuk, German D. and Klintenberg, Mattias and Correa, Alfredo A.},
abstractNote = {Stochastic Langevin dynamics has been traditionally used as a tool to describe nonequilibrium processes. When utilized in systems with collective modes, traditional Langevin dynamics relaxes all modes indiscriminately, regardless of their wavelength. We propose a generalization of Langevin dynamics that can capture a differential coupling between collective modes and the bath, by introducing spatial correlations in the random forces. This allows modeling the electronic subsystem in a metal as a generalized Langevin bath endowed with a concept of locality, greatly improving the capabilities of the two-temperature model. The specific form proposed here for the spatial correlations produces a physical wave-vector and polarization dependency of the relaxation produced by the electron-phonon coupling in a solid. We show that the resulting model can be used for describing the path to equilibration of ions and electrons and also as a thermostat to sample the equilibrium canonical ensemble. By extension, the family of models presented here can be applied in general to any dense system, solids, alloys, and dense plasmas. As an example, we apply the model to study the nonequilibrium dynamics of an electron-ion two-temperature Ni crystal.},
doi = {10.1103/PhysRevLett.120.185501},
journal = {Physical Review Letters},
number = 18,
volume = 120,
place = {United States},
year = {2018},
month = {5}
}
Web of Science
Works referenced in this record:
Role of thermal spikes in energetic displacement cascades
journal, October 1987
- de la Rubia, T. Diaz; Averback, R. S.; Benedek, R.
- Physical Review Letters, Vol. 59, Issue 17
Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics
journal, June 1992
- Hoogerbrugge, P. J.; Koelman, J. M. V. A.
- Europhysics Letters (EPL), Vol. 19, Issue 3
Phase Transition for a Hard Sphere System
journal, November 1957
- Alder, B. J.; Wainwright, T. E.
- The Journal of Chemical Physics, Vol. 27, Issue 5
XXVII. A brief account of microscopical observations made in the months of June, July and August 1827, on the particles contained in the pollen of plants; and on the general existence of active molecules in organic and inorganic bodies
journal, September 1828
- Brown, Robert
- The Philosophical Magazine, Vol. 4, Issue 21
Statistical Mechanics of Dissipative Particle Dynamics
journal, May 1995
- Español, P.; Warren, P.
- Europhysics Letters (EPL), Vol. 30, Issue 4
Effects of two-temperature model on cascade evolution in Ni and NiFe
journal, November 2016
- Zarkadoula, Eva; Samolyuk, German; Xue, Haizhou
- Scripta Materialia, Vol. 124
Studies in Molecular Dynamics. I. General Method
journal, August 1959
- Alder, B. J.; Wainwright, T. E.
- The Journal of Chemical Physics, Vol. 31, Issue 2
Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces
journal, May 2016
- Askerka, Mikhail; Maurer, Reinhard J.; Batista, Victor S.
- Physical Review Letters, Vol. 116, Issue 21
Electron-Phonon Interactions, Resonances, and Superconductivity in Transition Metals
journal, March 1972
- Gaspari, G. D.; Gyorffy, B. L.
- Physical Review Letters, Vol. 28, Issue 13
Theory of thermal relaxation of electrons in metals
journal, September 1987
- Allen, Philip B.
- Physical Review Letters, Vol. 59, Issue 13
Ultrafast electron diffraction from non-equilibrium phonons in femtosecond laser heated Au films
journal, January 2016
- Chase, T.; Trigo, M.; Reid, A. H.
- Applied Physics Letters, Vol. 108, Issue 4
Molecular dynamics with electronic frictions
journal, December 1995
- Head‐Gordon, Martin; Tully, John C.
- The Journal of Chemical Physics, Vol. 103, Issue 23
Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100)
journal, September 1998
- Kindt, James T.; Tully, John C.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 109, Issue 9
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984
- Daw, Murray S.; Baskes, M. I.
- Physical Review B, Vol. 29, Issue 12
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage
journal, May 2012
- Correa, Alfredo A.; Kohanoff, Jorge; Artacho, Emilio
- Physical Review Letters, Vol. 108, Issue 21
Electron-phonon interaction within classical molecular dynamics
journal, July 2016
- Tamm, A.; Samolyuk, G.; Correa, A. A.
- Physical Review B, Vol. 94, Issue 2
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
journal, December 2012
- Schleife, André; Draeger, Erik W.; Kanai, Yosuke
- The Journal of Chemical Physics, Vol. 137, Issue 22
Reference systems for computational free energy calculations of binary solutions: role of the constrained center of mass motion
journal, November 2002
- Ogando, E.; Caro, M.; Caro, A.
- Computational Materials Science, Vol. 25, Issue 3
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
journal, February 1999
- Mishin, Y.; Farkas, D.; Mehl, M. J.
- Physical Review B, Vol. 59, Issue 5
Warm dense matter created by isochoric laser heating
journal, June 2010
- Ping, Y.; Correa, A. A.; Ogitsu, T.
- High Energy Density Physics, Vol. 6, Issue 2
New mechanism of defect production in metals: A molecular-dynamics study of interstitial-dislocation-loop formation in high-energy displacement cascades
journal, May 1991
- Diaz de la Rubia, T.; Guinan, M. W.
- Physical Review Letters, Vol. 66, Issue 21
Ultrashort pulse laser ablation of silicon: an MD simulation study
journal, January 1998
- Herrmann, R. F. W.; Gerlach, J.; Campbell, E. E. B.
- Applied Physics A: Materials Science & Processing, Vol. 66, Issue 1
Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations
journal, December 2006
- Duffy, D. M.; Rutherford, A. M.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 1
Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985
- Car, R.; Parrinello, M.
- Physical Review Letters, Vol. 55, Issue 22
Spin-lattice-electron dynamics simulations of magnetic materials
journal, May 2012
- Ma, Pui-Wai; Dudarev, S. L.; Woo, C. H.
- Physical Review B, Vol. 85, Issue 18
Adiabatic perturbation theory of electronic stopping in insulators
journal, June 2016
- Horsfield, Andrew P.; Lim, Anthony; Foulkes, W. M. C.
- Physical Review B, Vol. 93, Issue 24
Incorporating non-adiabatic effects in embedded atom potentials for radiation damage cascade simulations
journal, March 2015
- Mason, Daniel
- Journal of Physics: Condensed Matter, Vol. 27, Issue 14
Paul Langevin’s 1908 paper “On the Theory of Brownian Motion” [“Sur la théorie du mouvement brownien,” C. R. Acad. Sci. (Paris) 146 , 530–533 (1908)]
journal, November 1997
- Lemons, Don S.; Gythiel, Anthony
- American Journal of Physics, Vol. 65, Issue 11
Molecular dynamics with electronic transitions
journal, July 1990
- Tully, John C.
- The Journal of Chemical Physics, Vol. 93, Issue 2
Electronically non-adiabatic interactions of molecules at metal surfaces: Can we trust the Born–Oppenheimer approximation for surface chemistry?
journal, October 2004
- Wodtke *, Alec M.; Tully, John C.; Auerbach, Daniel J.
- International Reviews in Physical Chemistry, Vol. 23, Issue 4
The fluctuation-dissipation theorem
journal, January 1966
- Kubo, R.
- Reports on Progress in Physics, Vol. 29, Issue 1
Works referencing / citing this record:
Electronic heat transport versus atomic heating in irradiated short metallic nanowires
journal, October 2019
- Grossi, J.; Kohanoff, J.; Todorov, T. N.
- Physical Review B, Vol. 100, Issue 15