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Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
Aggregated Markov models provide a flexible framework for stochastic dynamics that develops on multiple timescales. For example, Markov models for ion channels often consist of multiple open and closed state to account for "slow" and "fast"…
We describe a quantum trajectories technique for the unraveling of the quantum adiabatic master equation in Lindblad form. By evolving a complex state vector of dimension $N$ instead of a complex density matrix of dimension $N^2$,…
In this paper I investigate the usability of the characteristic functions for the description of the dynamics of open quantum systems focussing on non-Lindblad-type master equations. I consider, as an example, a non-Markovian generalized…
Heterostructures of transition-metal oxides emerged as a new route to engineer electronic systems with desired functionalities. Motivated by these developments, we study a two-orbital Hubbard model in a thin-film geometry confined along the…
Biological functions rely on ordered structures and intricately controlled collective dynamics. In contrast to systems in thermodynamic equilibrium, order is typically established and sustained in stationary states by continuous dissipation…
We study the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The \emph{ab initio} calculations predict an orbital-selective Mott…
A fundamental challenge is to understand nonequilibrium statistical mechanics starting from microscopic chaos in the equations of motion of a many-particle system. In this review we summarize recent theoretical advances along these lines.…
Metal-Nb$_{2}$O$_{5-x}$-metal memdiodes exhibiting rectification, hysteresis, and capacitance are demonstrated for applications in neuromorphic circuitry. These devices do not require any post-fabrication treatments such as filament…
Experiments violating Bell's inequality appear to indicate deterministic models do not correspond to a realistic theory of quantum mechanics. The theory of pilot waves seemingly overcomes this hurdle via nonlocality and statistical…
In contrast to equilibrium systems, non-equilibrium steady states depend explicitly on the underlying dynamics. Using Monte Carlo simulations with Metropolis, Glauber and heat bath rates, we illustrate this expectation for an Ising lattice…
A powerful time series analysis modeling technique is presented to describe cycle-to-cycle variability in memristors. These devices show variability linked to the inherent stochasticity of device operation and it needs to be accurately…
The kinetic effects of electrons are important to long wavelength magnetohydrodynamic(MHD)instabilities and short wavelength drift-Alfvenic instabilities responsible for turbulence transport in magnetized plasmas, since the non-adiabatic…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
The convective stability associated with carbon sequestration is usually investigated by adopting an unsteady diffusive basic profile. The method of normal modes is not applicable due to the time dependence of the nonlinear base profile.…
A well-known situation in which a non-Markovian dynamics of an open quantum system $S$ arises is when this is coherently coupled to an auxiliary system $M$ in contact with a Markovian bath. In such cases, while the joint dynamics of $S$-$M$…
A long-lived coherent state and non-linear interaction have been experimentally demonstrated for the vibrational mode of a trapped ion. We propose an implementation of quantum computation using coherent states of the vibrational modes of…
Amorphous solids show surprisingly universal behaviour at low temperatures. The prevailing wisdom is that this can be explained by the existence of two-state defects within the material. The so-called standard tunneling model has become the…
Ordinary differential equations (ODEs) are widely used to model dynamical behavior of systems. It is important to perform identifiability analysis prior to estimating unknown parameters in ODEs (a.k.a. inverse problem), because if a system…