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Machine learning (ML) methods provide advanced means for understanding inherent patterns within large and complex datasets. Here, we employ the principal component analysis (PCA) and the diffusion map (DM) techniques to evaluate the glass…
We introduce a notion of "simulation" for labelled graphs, in which edges of the simulated graph are realized by regular expressions in the simulating graph, and prove that the tiling problem (aka "domino problem") for the simulating graph…
Generation of equilibrium configurations is the major obstacle for numerical investigation of the slow dynamics in supercooled liquid states. The parallel tempering (PT) technique, originally proposed for the numerical equilibration of…
We establish a structure theorem for the family of Ammann A2 tilings of the plane. Using that theorem we show that every Ammann A2 tiling is self-similar in the sense of [B. Solomyak, Nonperiodicity implies unique composition for…
We present a new algorithm which is named the Dynamical Functional Particle Method, DFPM. It is based on the idea of formulating a finite dimensional damped dynamical system whose stationary points are the solution to the original…
The dielectric anomalies of window-type glasses at low temperatures ($T<$ 1 K) are rather successfully explained by the two-level systems (2LS) tunneling model (TM). However, the magnetic effects discovered in the multisilicate glasses in…
Accurately predicting the temperature field in metal additive manufacturing (AM) processes is critical to preventing overheating, adjusting process parameters, and ensuring process stability. While physics-based computational models offer…
The deductive method ruled mathematics for the last 2500 years, now it is the turn of the inductive method. Here we make a modest start by using the inductive method to discover and prove (rigorously) explicit generating functions for the…
We describe a formulation of the density matrix embedding theory at finite temperature. We present a generalization of the ground-state bath orbital construction that embeds a mean-field finite-temperature density matrix up to a given order…
We present a detailed study of the finite-temperature behaviour of the LARGE Volume type IIB flux compactifications. We show that certain moduli can thermalise at high temperatures. Despite that, their contribution to the finite-temperature…
We propose a configuration of a single three-level quantum emitter embedded in a non-equilibrium steady electromagnetic environment, able to stabilize and control the local temperatures of a target system it interacts with, consisting of a…
We elucidate the molecular forces leading to assembly of two dimensional membrane-like structures composed of a one rod-length thick monolayer of aligned rods from an immiscible suspension of hard rods and depleting polymers. We perform…
The use of excessively long timesteps in dissipative particle dynamics simulations may produce simulation artifacts due to the generation of configurations which are not representative of the desired canonical ensemble. The configurational…
Thermal multi-phase flow simulations are indispensable to understanding the multi-scale and multi-physics phenomena in metal additive manufacturing (AM) processes, yet accurate and robust predictions remain challenging. This book chapter…
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AGL), in order to calculate thermal properties such as the…
We give a short review on recent progress in the field of automated calculations in finite-temperature field theory, where integration-by-parts techniques have proven (almost) as useful as in the zero-temperature case. Furthermore, we…
We perform molecular dynamics simulations of repulsive athermal systems sheared at fixed normal load to study the effective temperature $T_L$ defined from time-dependent fluctuation-dissipation relations for density. We show that these…
A new method called `Configurational Temperature' is introduced in the context of dusty plasma, where the temperature of the dust particles, submerged in the plasma, can be measured directly from the positional information of the individual…
The two-dimensional (2D) Hubbard model has long attracted interest for its rich phase diagram and its relevance to high-$T_c$ superconductivity. However, reliable finite-temperature studies remain challenging due to the exponential…
We discuss the thermal conductivity of a chain of coupled rotators, showing that it is the first example of a 1d nonlinear lattice exhibiting normal transport properties in the absence of an on-site potential. Numerical estimates obtained…