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For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…

Chemical Physics · Physics 2016-06-23 Gregor N. Simm , Markus Reiher

We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…

Computational Physics · Physics 2018-11-21 Jerome Daligault , Dmitry Mozyrsky

A second-order $L$-stable exponential time-differencing (ETD) method is developed by combining an ETD scheme with approximating the matrix exponentials by rational functions having real distinct poles (RDP), together with a dimensional…

Numerical Analysis · Mathematics 2020-06-24 E. O. Asante-Asamani , A. Kleefeld , B. A. Wade

We compute the gravitational effective action by integrating out quantum matter fields in a weak gravitational field, using the Schwinger-Keldysh (in-in) formalism. We pay particular attention to the role of the initial quantum state in the…

High Energy Physics - Theory · Physics 2017-11-15 M. Elías , F. D. Mazzitelli , L. G. Trombetta

Equilibrium thermodynamics is grounded in the law of energy conservation, with a specific focus on how systems exchange energy with their environment during transitions between equilibrium states. These transitions are typically…

Statistical Mechanics · Physics 2024-08-19 Karol Makuch

Wetting of liquid droplets on passive surfaces is ubiquitous in our daily lives, and the governing physical laws are well-understood. When surfaces become active, however, the governing laws of wetting remain elusive. Here we propose…

Soft Condensed Matter · Physics 2023-12-13 Susanne Liese , Xueping Zhao , Christoph A. Weber , Frank Jülicher

Classical thermodynamics describes physical systems in thermodynamic equilibrium, characterized in particular by the absence of macroscopic motion. Global non-equilibrium thermodynamics extends this framework to include physical systems in…

A definition of nonequilibrium free energy $\mathcal{F}_{\textsc{s}}$ is proposed for dynamical Gaussian quantum open systems strongly coupled to a heat bath and a formal derivation is provided by way of the generating functional in terms…

Statistical Mechanics · Physics 2021-03-10 Jen-Tsung Hsiang , B. L. Hu

The second-order nonlinear responses of inviscid chiral fluids near local equilibrium are investigated by applying the chiral kinetic theory (CKT) incorporating side-jump effects. It is shown that the local equilibrium distribution function…

High Energy Physics - Theory · Physics 2019-04-09 Yoshimasa Hidaka , Shi Pu , Di-Lun Yang

This is a pedagogical account on reaction-diffusion systems and their relationship with integrable quantum spin chains. Reaction-diffusion systems are paradigmatic examples of non-equilibrium systems. Their long-time behaviour is strongly…

Statistical Mechanics · Physics 2007-05-23 Malte Henkel

The modern theory of rare events is grounded in near equilibrium ideas, however many systems of modern interest are sufficiently far from equilibrium that traditional approaches do not apply. Using the recently developed variational path…

Chemical Physics · Physics 2025-02-14 Aditya N. Singh , David T. Limmer

We present new nonlinear differential equations for spacetime correlation functions of Fermi gas in one spatial dimension. The correlation functions we consider describe non-stationary processes out of equilibrium. The equations we obtain…

Mesoscale and Nanoscale Physics · Physics 2009-11-13 E. Bettelheim , A. G. Abanov , P. Wiegmann

Temperature gradients represent energy sources that can be harvested to generate steady reaction or transport fluxes. Technological developments could lead to the transfer of free energy from heat sources and sinks to chemical systems for…

Chemical Physics · Physics 2025-03-13 Mohammed Loukili , Ludovic Jullien , Guillaume Baffou , Raphaël Plasson

Fluctuation theorems are fundamental extensions of the second law of thermodynamics for small nonequilibrium systems. While work and heat are equally important forms of energy exchange, fluctuation relations have not been experimentally…

Statistical Mechanics · Physics 2022-02-24 Markus Rademacher , Michael Konopik , Maxime Debiossac , David Grass , Eric Lutz , Nikolai Kiesel

Self-propulsion allows living systems to display unusual collective behavior. Unlike passive systems in thermal equilibrium, active matter systems are not constrained by conventional thermodynamic laws. A question arises however as to what…

Soft Condensed Matter · Physics 2015-03-18 Sho C. Takatori , John F. Brady

The dynamics of phase transitions (PT) in quantum field theories at finite temperature is most accurately described within the framework of dimensional reduction. In this framework, thermodynamic quantities are computed within the…

High Energy Physics - Phenomenology · Physics 2024-10-11 Mikael Chala , Juan Carlos Criado , Luis Gil , Javier López Miras

The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…

Materials Science · Physics 2025-03-13 M. Uehlein , H. T. Snowden , C. Seibel , T. Held , S. T. Weber , R. J. Maurer , B. Rethfeld

Heat, work and entropy production: the statistical distribution of such quantities are constrained by the fluctuation theorems (FT), which reveal crucial properties about the nature of non-equilibrium dynamics. In this paper we report…

Quantum Physics · Physics 2021-10-15 K. Khan , J. Sales Araújo , W. F. Magalhães , G. H. Aguilar , B. de Lima Bernardo

This thesis considers out-of-equilibrium dynamics of strongly interacting non-relativistic Fermi gases in several two and three dimensional geometries. The tools of second-order hydrodynamics and gauge-gravity duality will be utilized to…

Quantum Gases · Physics 2018-04-30 William Lewis

Non equilibrium effective field theory is presented as an inhomogeneous field theory, using a formulation which is analogous to that of a gauge theory. This formulation underlines the importance of structural aspects of non-equilibrium,…

High Energy Physics - Theory · Physics 2007-05-23 Mark Burgess