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Title: Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling

Journal Article · · Physical Review Letters
 [1];  [2];  [3]; ORCiD logo [4];  [5];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group
  2. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Arlington, VA (United States). Dept. of Mechanical Engineering
  3. George Washington Univ., Ashburn, VA (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  5. Uppsala Univ. (Sweden). Dept. of Physics and Astronomy

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. In this paper, 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. Finally, as an example, we apply the model to study the nonequilibrium dynamics of an electron-ion two-temperature Ni crystal.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC52-07NA27344; AC05-00OR22725
OSTI ID:
1458684
Alternate ID(s):
OSTI ID: 1436003; OSTI ID: 1459271
Report Number(s):
LLNL-JRNL-743460; 898486; TRN: US1901505
Journal Information:
Physical Review Letters, Vol. 120, Issue 18; ISSN 0031-9007
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (32)

Role of thermal spikes in energetic displacement cascades journal October 1987
Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics journal June 1992
Phase Transition for a Hard Sphere System journal November 1957
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
Statistical Mechanics of Dissipative Particle Dynamics journal May 1995
Effects of two-temperature model on cascade evolution in Ni and NiFe journal November 2016
Studies in Molecular Dynamics. I. General Method journal August 1959
Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces journal May 2016
Electron-Phonon Interactions, d Resonances, and Superconductivity in Transition Metals journal March 1972
Theory of thermal relaxation of electrons in metals journal September 1987
Ultrafast electron diffraction from non-equilibrium phonons in femtosecond laser heated Au films journal January 2016
Molecular dynamics with electronic frictions journal December 1995
Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100) journal September 1998
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal June 1984
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage journal May 2012
Electron-phonon interaction within classical molecular dynamics journal July 2016
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations journal December 2012
Reference systems for computational free energy calculations of binary solutions: role of the constrained center of mass motion journal November 2002
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations journal February 1999
Warm dense matter created by isochoric laser heating journal June 2010
New mechanism of defect production in metals: A molecular-dynamics study of interstitial-dislocation-loop formation in high-energy displacement cascades journal May 1991
Ultrashort pulse laser ablation of silicon: an MD simulation study journal January 1998
Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations journal December 2006
Unified Approach for Molecular Dynamics and Density-Functional Theory journal November 1985
Spin-lattice-electron dynamics simulations of magnetic materials journal May 2012
Adiabatic perturbation theory of electronic stopping in insulators journal June 2016
Incorporating non-adiabatic effects in embedded atom potentials for radiation damage cascade simulations journal March 2015
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
Molecular dynamics with electronic transitions journal July 1990
Electronically non-adiabatic interactions of molecules at metal surfaces: Can we trust the Born–Oppenheimer approximation for surface chemistry? journal October 2004
The fluctuation-dissipation theorem journal January 1966

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