Related papers: Universal and accessible entropy estimation using …
This paper proposes a novel entropy encoding technique for lossless data compression. Representing a message string by its lexicographic index in the permutations of its symbols results in a compressed version matching Shannon entropy of…
Entropy in nonequilibrium statistical mechanics is investigated theoretically so as to extend the well-established equilibrium framework to open nonequilibrium systems. We first derive a microscopic expression of nonequilibrium entropy for…
At present, there is a worldwide effort to use cold atoms to simulate strongly correlated quantum many-body systems. It is hoped that these "simulations" will provide solutions to many unsolved problems. However, the relevant energy scales…
We consider the problem of estimating a probability distribution that maximizes the entropy while satisfying a finite number of moment constraints, possibly corrupted by noise. Based on duality of convex programming, we present a novel…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…
A pure quantum state can fully describe thermal equilibrium as long as one focuses on local observables. Thermodynamic entropy can also be recovered as the entanglement entropy of small subsystems. When the size of the subsystem increases,…
The physical foundations of a variety of emerging technologies --- ranging from the applications of quantum entanglement in quantum information to the applications of nonequilibrium bulk and interface phenomena in microfluidics, biology,…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We develop a nonequilibrium increment method in quantum Monte Carlo simulations to obtain the R\'enyi entanglement entropy of various quantum many-body systems with high efficiency and precision. To demonstrate its power, we show the…
The dynamics of one-dimensional quantum many-body systems is often numerically simulated with matrix-product states (MPSs). The computational complexity of MPS methods is known to be related to the growth of entropies of reduced density…
From the point of view of statistical mechanics, a full characterisation of a molecular system requires the experimental determination of its possible states, their populations and the respective interconversion rates. Well-established…
Maximization of an expensive, unimodal function under random observations has been an important problem in hyperparameter tuning. It features expensive function evaluations (which means small budgets) and a high level of noise. We develop…
Accurate characterization of entropy plays a pivotal role in capturing reversible and irreversible heating in supercapacitors during charging/discharging cycles. However, numerical methods that can faithfully capture entropy variation in…
Efficient and accurate algorithm for partition function, free energy and thermal entropy calculations is of great significance in statistical physics and quantum many-body physics. Here we present an unbiased but low-technical-barrier…
A maximum entropy-based framework is presented for the synthesis of projections from multiple Earth climate models. This identifies the most representative (most probable) model from a set of climate models -- as defined by specified…
The weighted ensemble (WE) simulation strategy provides unbiased sampling of non-equilibrium processes, such as molecular folding or binding, but the extraction of rate constants relies on characterizing steady state behavior.…
Time-reversal symmetry breaking and entropy production are universal features of nonequilibrium phenomena. Despite its importance in the physics of active and living systems, the entropy production of systems with many degrees of freedom…
We propose a method for efficient simulations in extended ensembles, useful, e.g., for the study of problems with complex energy landscapes and for free energy calculations. The main difficulty in such simulations is the estimation of the a…
Entropy is the distinguishing and most important concept of our efforts to understand and regularize our observations of a very large class of natural phenomena, and yet, it is one of the most contentious concepts of physics. In this…
Entanglement and entropy are key concepts standing at the foundations of quantum and statistical mechanics, respectively. In the last decade the study of quantum quenches revealed that these two concepts are intricately intertwined.…