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An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
Recently implemented quantum devices such as quantum processors and quantum simulators combine highly complicated quantum dynamics with high-resolution measurements. We present a passivity deformation methodology that sets thermodynamic…
In this work, we introduce a polymer discovery platform to efficiently design polymers with tailored properties, exemplified by the discovery of high-performance polymer electrolytes. The platform integrates three core components: a…
This work proposes a new variational, thermodynamically consistent model to predict thermal electrokinetics in electric double layer capacitors (EDLCs) by using an energetic variational approach. The least action principle and maximum…
Thermodynamic probes can be used to deduce microscopic internal dynamics of nanoscale quantum systems. Several direct entropy measurement protocols based on charge transport measurements have been proposed and experimentally applied to…
Ionic wind devices or electrostatic fluid accelerators are becoming of increasing interest as tools for thermal management, in particular for semiconductor devices. In this work, we present a numerical model for predicting the performance…
We enumerate all minimal energy packings (MEPs) for small single linear and ring polymers composed of spherical monomers with contact attractions and hard-core repulsions, and compare them to corresponding results for monomer packings. We…
The length-scale dependence of the dynamic entropy is studied in a molecular dynamics simulation of a binary Lennard-Jones liquid above the mode-coupling critical temperature $T_c$. A number of methods exist for estimating the entropy of…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
The eigenstate thermalization hypothesis (ETH) provides a powerful framework for understanding thermalization in isolated quantum many-body systems, yet a complete and conceptually transparent derivation has remained elusive. In this work,…
The Lorenz system was derived on the basis of a model of convective atmospheric motions and may serve as a paradigmatic model for considering a complex climate system. In this study, we formulated the thermodynamic efficiency of convective…
Intense X-ray and ultraviolet stellar irradiation can heat and inflate the atmospheres of closely orbiting exoplanets, driving mass outflows that may be significant enough to evaporate a sizable fraction of the planet atmosphere over the…
This thesis synthesizes probability and entropic inference with Quantum Mechanics (QM) and quantum measurement [1-6]. It is shown that the standard and quantum relative entropies are tools designed for the purpose of updating probability…
We theoretically analyze the efficiency of a protocol for creating mesoscopic superpositions of ion chains, described in [Phys. Rev. A 84, 063821 (2011)], as a function of the temperature of the crystal. The protocol makes use of…
Treating realistically the ambient water is one of the main difficulties in applying Monte Carlo methods to protein folding. The solvent-accessible area method, a popular method for treating water implicitly, is investigated by means of…
The transport approach is a useful tool to study dynamics of non-equilibrium systems. For heavy-ion collisions at intermediate energies, where both the smooth nucleon potential and the hard-core nucleon-nucleon collision are important, the…
The 2D toric code is a prototypical example that exhibits non-trivial topological properties and a ground state possessing a non-trivial topological order. Until now, all the cases studied in the literature have been in the stable…