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Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics

Theoretische Physik II, Physikalisches Institut, Universitat Bayreuth, D-95440 Bayreuth, Germany
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Academic Editor: Derek J. McPhee
Molecules 2019, 24(20), 3660; https://doi.org/10.3390/molecules24203660
Received: 12 August 2019 / Revised: 15 September 2019 / Accepted: 30 September 2019 / Published: 11 October 2019
(This article belongs to the Special Issue Quantum Many-Body Systems)
We apply the formally exact quantum power functional framework (J. Chem. Phys. 2015, 143, 174108) to a one-dimensional Hooke’s helium model atom. The physical dynamics are described on the one-body level beyond the density-based adiabatic approximation. We show that gradients of both the microscopic velocity and acceleration field are required to correctly describe the effects due to interparticle interactions. We validate the proposed analytical forms of the superadiabatic force and transport contributions by comparison to one-body data from exact numerical solution of the Schrödinger equation. Superadiabatic contributions beyond the adiabatic approximation are important in the dynamics and they include effective dissipation. View Full-Text
Keywords: superadiabatic effects; density functional theory; time-dependent density functional theory; Hooke’s atom; power functional theory superadiabatic effects; density functional theory; time-dependent density functional theory; Hooke’s atom; power functional theory
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MDPI and ACS Style

Brütting, M.; Trepl, T.; de las Heras, D.; Schmidt, M. Superadiabatic Forces via the Acceleration Gradient in Quantum Many-Body Dynamics. Molecules 2019, 24, 3660.

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