相关论文: Accuracy of computation of crystalline defects at …
Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline…
Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
We propose a general framework to compare the values of a physical quantity pertaining to two - or more - physical setups, in the finite-precision scenario. Such a situation requires us to compare between two "patches" on the real line…
The applicability conditions of a recently reported Central Limit Theorem-based approximation method in statistical physics are investigated and rigorously determined. The failure of this method at low and intermediate temperature is proved…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We consider a tight binding model for localised crystalline defects with electrons in the canonical ensemble (finite electronic temperature) and nuclei positions relaxed according to the Born--Oppenheimer approximation. We prove that the…
By combining conventional finite-temperature many-body perturbation theory with cluster expansions, we develop a systematic method to carry out high order arbitrary temperature perturbative calculations on the computer. The method is well…
It has been suggested recently that `$q$-exponential' distributions which form the basis of Tsallis' non-extensive thermostatistical formalism may be viewed as mixtures of exponential (Gibbs) distributions characterized by a fluctuating…
We upper- and lower-bound the optimal precision with which one can estimate an unknown Hamiltonian parameter via measurements of Gibbs thermal states with a known temperature. The bounds depend on the uncertainty in the Hamiltonian term…
Computable and sharp error bounds are derived for asymptotic expansions for linear differential equations having a simple turning point. The expansions involve Airy functions and slowly varying coefficient functions. The sharpness of the…
A quantum system coupled to a bath at some fixed, finite temperature converges to its Gibbs state. This thermalization process defines a natural, physically-motivated model of quantum computation. However, whether quantum computational…
We provide another look at the statistical calibration problem in computer models. This viewpoint is inspired by two overarching practical considerations of computer models: (i) many computer models are inadequate for perfectly modeling…
An algebraic framework for quantization in presence of arbitrary number of point-like defects on the line is developed. We consider a scalar field which interacts with the defects and freely propagates away of them. As an application we…
We show that the performance of critical quantum metrology protocols, counter-intuitively, can be enhanced by finite temperature. We consider a toy-model squeezing Hamiltonian, the Lipkin-Meshkov-Glick model and the paradigmatic Ising…
We investigate proposals of how the form factor approach to compute correlation functions at zero temperature can be extended to finite temperature. For the two-point correlation function we conclude that the suggestion to use the usual…
The processes of radiation defects formation and evolution have been simulated in cubic dielectric crystals by the computational method of cellular automata. If suppose that the defects concentration as a parameter, which characterizes a…
We apply the concept of reflection-transmission (RT) algebra, originally developed in the context of integrable systems in 1+1 space-time dimensions, to the study of finite temperature quantum field theory with impurities in higher…
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…
Accuracy-driven computation is a strategy widely used in exact-decisions number types for robust geometric algorithms. This work provides an overview on the usage of error bounds in accuracy-driven computation, compares different approaches…