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Title: Electron-phonon thermalization in a scalable method for real-time quantum dynamics

Journal Article · · Physical Review B
 [1];  [1];  [1];  [2]
  1. Queen's Univ. Belfast, Northern Ireland (United Kingdom)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
+ Show Author Affiliations

Here, we present a quantum simulation method that follows the dynamics of out-of-equilibrium many-body systems of electrons and oscillators in real time. Its cost is linear in the number of oscillators and it can probe time scales from attoseconds to hundreds of picoseconds. Contrary to Ehrenfest dynamics, it can thermalize starting from a variety of initial conditions, including electronic population inversion. While an electronic temperature can be defined in terms of a nonequilibrium entropy, a Fermi-Dirac distribution in general emerges only after thermalization. These results can be used to construct a kinetic model of electron-phonon equilibration based on the explicit quantum dynamics.

Research Organization:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1351135
Alternate ID(s):
OSTI ID: 1236295
Report Number(s):
LLNL-JRNL-727623; PRBMDO
Journal Information:
Physical Review B, Vol. 93, Issue 2; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 17 works
Citation information provided by
Web of Science

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Cited By (3)

Interactions between low energy electrons and DNA: a perspective from first-principles simulations journal August 2017
First principles simulation of damage to solvated nucleotides due to shock waves journal January 2019
Nature of Bosonic Excitations revealed by high-energy charge carriers text January 2016

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Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS