We study the relaxation dynamics of a one-dimensional system of hard rods at the level of one-body fields using superadiabatic dynamical density functional theory, and compare the results with Brownian dynamics simulations. The theory uses the exact equilibrium excess free energy functional and incorporates superadiabatic effects from first principles via an adiabatic closure relation at the three-particle level. The predicted superadiabatic response shows very good agreement with simulation data, provided that initial-state ensemble differences between theory and simulations remain small. Furthermore, we evaluate an approximate power functional theory based on a velocity-gradient expansion, which also yields an accurate superadiabatic response, although requiring a memory kernel extracted from simulation data.
Predicting the dynamics of anisotropic mixtures of different species is a challenging theoretical task. We show that Dynamical Density Functional Theory (DDFT), a theory predicting time evolution of the one-particle-density through a free energy functional, can be simplified to a diffusion equation. To quantify the dyn...
Anouar El Moumane, G. H. Philipp Nguyen, K. Mecke et al.· 0 citations
Simulating nonadiabatic quantum dynamics in molecular systems remains a significant computational challenge because of the complexity of coupled electronic and nuclear motion. We establish an exact correspondence between quantum dynamics and a Poisson process by interpreting the action of the Hamiltonian as a stochasti...
Yun-An Yan, Zheng-Gang Lan, J. Shao· Journal of Physical Chemistr...· 0 citations
A framework for quantum electrodynamics of equilibrium systems is proposed that takes the Maxwell equations as foundational and links them to the structure of density-functional theory for the quantum system. By switching from purely internal observables like the one-particle density to combined internal and external q...
M. Penz, Christian Jöns, M. Ruggenthaler et al.· 0 citations
Standard Markov chain Monte Carlo methods update variables one at a time to satisfy detailed balance, which prevents them from fully exploiting massively parallel hardware such as graphics processing units (GPUs). We study a Monte Carlo method for systems with pairwise interactions in which all variables are updated si...
Stochastic density functional theory (SDFT) provides a powerful framework for studying the dynamics of many-body systems both in and out of equilibrium. In its standard form, it can be viewed as a density-based formulation of coupled Langevin equations with white noise. Here, we extend SDFT to a class of systems, rangi...
Yael Avni, Michel Fruchart, David G. Martin et al.· 0 citations
We investigate the full counting statistics of a one-dimensional multicomponent impenetrable gas released from a bipartite state in the presence of a local defect. Spin--charge separation reduces the multivariate generating function to an exact Fredholm determinant whose kernel is built from time-evolved single-particl...
Ovidiu I. Pâţu, O. Gamayun, C. P. Moca· 1 citation
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