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We consider the problem of statistical inference for the effective dynamics of multiscale diffusion processes with (at least) two widely separated characteristic time scales. More precisely, we seek to determine parameters in the effective…
We investigate a thermally isolated quantum many-body system with an external control represented by a step protocol of a parameter. The propagator at each step of the parameter change is described by thermodynamic quantities under some…
We present concise, computationally efficient formulas for several quantities of interest -- including absorbed and scattered power, optical force (radiation pressure), and torque -- in scattering calculations performed using the…
Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…
The classic Landauer bound can be lowered when erasure errors are permitted. Here we point out that continuous phase transitions characterized by an order parameter can also be viewed as information erasure by resetting a certain number of…
In this work we theoretically study properties of electric current driven by a temperature gradient through a quantum dot/molecule coupled to the source and drain charge reservoirs. We analyze the effect of Coulomb interactions between…
The early detection of breast abnormalities is a matter of critical significance. Notably, infrared thermography has emerged as a valuable tool in breast cancer screening and clinical breast examination (CBE). Measuring heterogeneous…
In light of the recently published complete set of statistically correct Gronbech-Jensen (GJ) methods for discrete-time thermodynamics, we revise a differential operator splitting method for the Langevin equation in order to comply with the…
A theoretical description of quantum mechanical steady states is developed. Applications for simple quantum mechanical systems described in terms of coupled level structures yield a formulation equivalent to time independent scattering…
We review recent advances in the analysis of the Wang--Landau algorithm, which is designed for the direct Monte Carlo estimation of the density of states (DOS). In the case of a discrete energy spectrum, we present an approach based on…
A generalisation of Takens' delay-coordinate embedding theorem to stochastic systems, the Stochastic Embedding Sufficiency Theorem, is an inverse methodology enabling non-parametric recovery of both drift and diffusion fields from scalar…
We present a systematic accuracy assessment of the thin-element approximation (TEA), the beam propagation method (BPM), and the wave propagation method (WPM) for binary diffractive gratings, using the rigorous Fourier modal method (FMM) as…
We present three different neural network algorithms to calculate thermodynamic properties as well as dynamic correlation functions at finite temperatures for quantum lattice models. The first method is based on purification, which allows…
By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction,…
We analyze the dynamics and the geometric properties of the Potential Energy Surfaces (PES) of the k-Trigonometric Model (kTM), defined by a fully-connected k-body interaction. This model has no thermodynamic transition for k=1, a second…
This paper presents a detailed evaluation of the envelope-tracking adaptive integral method (ET-AIM), an FFT-accelerated algorithm for analyzing electromagnetic scattering. ET-AIM is used to solve progressively more complex benchmark…
We develop a new numerical method to calculate the Landauer conductance through an interacting electron system in the first order perturbation or in the self-consistent Hartree-Fock approximation. It is applied to one and two dimensional…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We compute electrical and thermal conductivities of hydrogen plasmas in the non-degenerate regime using Kohn-Sham Density Functional Theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal…
A model is developed to calculate the total kinetic energy (TKE) distribution of fission fragments in the framework of the time-dependent generator coordinate method (TDGCM), extended to include dissipation effects in the description of…