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

Brütting, Moritz; Heras, Daniel de las; Schmidt, Matthias

doi:10.3390/molecules24203660

Cited by 9 publications

(14 citation statements)

References 50 publications

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“…For the case of sedimentation of the active ideal gas, an analytical solution for these fields could be constructed [55]. PFT was extended for the description of inertial classical [51] and of quantum many-body dynamics [52,53]. The fundamental differences between canonical and grand canonical schemes have been addressed in equilibrium [56] and for the dynamics [57].…”

Section: Introductionmentioning

confidence: 99%

Shear-induced deconfinement of hard disks

Jahreis

Schmidt

2020

Colloid Polym Sci

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Using Brownian dynamics simulations, we investigate the response to shear of a two-dimensional system of quasi-hard disks that are confined in the velocity gradient direction by a smooth external potential. Shearing the confined system leads to a homogenization of the one-body density profile. In order to rationalize this deconfinement effect, we split the internal onebody force field into adiabatic and superadiabatic contributions. We demonstrate that the superadiabatic force field consists of viscous and of structural contributions. We give an empirical scaling law that yields results for the superadiabatic force profiles both in the flow and in the gradient direction, in excellent agreement with the simulation data.

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Section: Introductionmentioning

confidence: 99%

Shear-induced deconfinement of hard disks

Jahreis

Schmidt

2020

Colloid Polym Sci

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“…[528,529], where superadiabatic forces were further classified into viscous and structural forces. Superadiabatic forces also arise in quantum mechanics [526].…”

Section: General Aspectsmentioning

confidence: 99%

Classical dynamical density functional theory: from fundamentals to applications

Vrugt

Löwen

Wittkowski

2020

Advances in Physics

164

220

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Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems. Originally developed for the treatment of simple and complex fluids, DDFT is now applied in fields as diverse as hydrodynamics, materials science, chemistry, biology, and plasma physics. In this review, we give a broad overview over classical DDFT. We explain its theoretical foundations and the ways in which it can be derived. The relations between the different forms of deterministic and stochastic DDFT as well as between DDFT and related theories, such as quantum-mechanical time-dependent DFT, mode coupling theory, and phase field crystal models, are clarified. Moreover, we discuss the wide spectrum of extensions of DDFT, which covers methods with additional order parameters (like extended DDFT), exact approaches (like power functional theory), and systems with more complex dynamics (like active matter). Finally, the large variety of applications, ranging from fluid mechanics and polymer physics to solidification, pattern formation, biophysics, and electrochemistry, is presented.

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“…This proved to be a crucial step clarifying the role of ensembles in DDFT (de las . Very recently, Lin and Oettel (2019) and Lin et al (2020) construct a DFT using nonlocal functional ideas combined with machine learning; see also the approach by Cats et al (2021).…”

Section: B Timeline Of Density Functional Theorymentioning

confidence: 99%

“…where G sup t [n, J, J] describes nonequilibrium effects, beyond the adiabatic ground state, see Brütting et al (2019) for an explicit model calculation.…”

Section: Quantum Power Functional Theorymentioning

confidence: 99%

Power functional theory for Newtonian many-body dynamics

Schmidt

2018

The Journal of Chemical Physics

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We construct a variational theory for the inertial dynamics of classical many-body systems out of equilibrium. The governing (power rate) functional depends on three time- and space-dependent one-body distributions, namely, the density, the particle current, and the time derivative of the particle current. The functional is minimized by the true time derivative of the current. Together with the continuity equation, the corresponding Euler-Lagrange equation uniquely determines the time evolution of the system. An adiabatic approximation introduces both the free energy functional and the Brownian free power functional, as is relevant for liquids governed by molecular dynamics at constant temperature. The forces beyond the Brownian power functional are generated from a superpower (above the overdamped Brownian) functional.

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

Cited by 9 publications

References 50 publications

Shear-induced deconfinement of hard disks

Shear-induced deconfinement of hard disks

Classical dynamical density functional theory: from fundamentals to applications

Power functional theory for Newtonian many-body dynamics

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