Related papers: Computing equilibrium free energies through a none…
We study the non-equilibrium dynamics of the Luttinger model after a quantum quench, when the initial state is a finite temperature thermal equilibrium state. The diagonal elements of the density matrix in the steady state show thermal…
Most of our intuition about the behavior of physical systems is shaped by observations at or near thermal equilibrium. However, even a thermal quench can lead to states far from thermal equilibrium, where counterintuitive, anomalous effects…
We study the nonequilibrium quench dynamics of a mixed Sachdev-Ye-Kitaev model, with competing two bodies random interactions leading to maximally chaotic Non-Fermi Liquid dynamics and a single body term which dominates at low temperatures…
In this report, we propose a divergence-free preserving mixed finite element method (FEM) for the system of nonlinear fourth-order thermally driven active fluid equations. By introducing two auxiliary variables, we lower the complexity of…
We present here two novel algorithms for simulated tempering simulations, which break detailed balance condition (DBC) but satisfy the skewed detailed balance to ensure invariance of the target distribution. The irreversible methods we…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
We define a proper effective temperature for relativistic nonequilibrium steady states (NESSs). A conventional effective temperature of NESSs is defined from the ratio of the fluctuation to the dissipation. However, NESSs have relative…
Any coarse-grained description of a nonequilibrium system should faithfully represent its latent irreversible degrees of freedom. However, standard dimensionality reduction methods typically prioritize accurate reconstruction over physical…
Various methods achieving importance sampling in ensembles of nonequilibrium trajectories enable to estimate free energy differences and, by maximum-likelihood post-processing, to reconstruct free energy landscapes. Here, based on Bayes…
This Article investigates dissipative preparation of entangled non-equilibrium steady states (NESS). We construct a collision model where the open system consists of two qubits which are coupled to heat reservoirs with different…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the…
We employ holographic techniques to study quantum quenches at finite temperature, where the quenches involve varying the coupling of the boundary theory to a relevant operator with an arbitrary conformal dimension $2\leq\D\leq4$. The…
The determination of liquid phase equilibria plays an important role in chemical process simulation. This work presents a generalization of an approach called the convex envelope method (CEM), which constructs all liquid phase equilibria…
We test the theoretical free energy surface (FES) for two-step nucleation (TSN) proposed by Iwamatsu [J. Chem. Phys. 134, 164508 (2011)] by comparing the predictions of the theory to numerical results for the FES recently reported from…
We present a new approach to the study of equilibrium properties in many-body quantum physics. Our method takes inspiration from Density Matrix Quantum Monte Carlo and incorporates new crucial features. First of all, the dynamics is…
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting…
We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
The present paper proposes an adaptive biasing potential for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells…