Related papers: Understanding long-time vacancy aggregation in iro…
Two-atom systems in small traps are of fundamental interest, first of all for understanding the role of interactions in degenerate cold gases and for the creation of quantum gates in quantum information processing with single-atom traps.…
Clustering is widely used for unsupervised structure discovery, yet it offers limited insight into how reliable each individual assignment is. Diagnostics, such as convergence behavior or objective values, may reflect global quality, but…
Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number…
A vacancy-mediated collective diffusion model is used to compute a thermally-induced (spinodal) phase separation in a typical fcc bi-metallic surface alloy at low median concentration of vacancies, focusing on the effect of the ratio,…
The time evolution of the Wigner distribution function for a single-particle excitation in a Fermi system was studied within the framework of the diffusion approximation of kinetic theory by numerically solving a nonlinear diffusion…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
Although the nonequilibrium relaxation (NER) method has been widely used in Monte Carlo studies on phase transitions in classical spin systems, such studies have been quite limited in quantum phase transitions. The reason is that relaxation…
The quantum Ising chain has shortcuts to adiabaticity when operated with weak processes. However, when exactly do the non-equilibrium effects of the Kibble-Zurek mechanism, inherent to the system, appear in the optimal protocols in such a…
An unsupervised machine learning strategy is developed to automatically cluster the vortex wakes of bio-inspired propulsors into groups of similar propulsive thrust and efficiency metrics. A pitching and heaving foil is simulated via…
We present atomic-scale computer simulations in equiatomic L1$_0$-CoPt where Molecular Dynamics and Monte Carlo techniques have both been applied to study the vacancy-atom exchange and kinetics relaxation. The atomic potential is determined…
The computer-assisted modeling of re-entrant production lines, and, in particular, simulation scalability, is attracting a lot of attention due to the importance of such lines in semiconductor manufacturing. Re-entrant flows lead to…
We consider the admittance of a chaotic quantum dot, capacitively coupled to a gate and connected to two electron reservoirs by multichannel ballistic point contacts. For a dot in the regime of weak-localization and universal conductance…
Systems of particles with long range interactions present two important processes: first, the formation of out-of-equilibrium quasi-stationary states (QSS), and the collisional relaxation towards Maxwell-Boltzmann equilibrium in a much…
Among ensemble clustering methods, Evidence Accumulation Clustering is one of the simplest technics. In this approach, a co-association (CA) matrix representing the co-clustering frequency is built and then clustered to extract consensus…
The processes of spin diffusion and relaxation are studied theoretically and numerically for quantum computation applications. Two possible realizations of a spin quantum computer (SQC) are analyzed: (i) a boundary spin chain in a 2D spin…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
Motivated by recent experiments, we study the relaxation dynamics and thermalization in the one-dimensional Bose-Hubbard model induced by a global interaction quench. Specifically, we start from an initial state that has exactly one boson…
The microscopic theory of atomic diffusion kinetics is used for f.c.c. substitutional solid solutions. Within this approach, the short-range order relaxation is due to the atomic migration. Experimental data on the time dependence of…
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…
We propose a relaxation time approximation for the description of the dynamics of strongly excited fermion systems. Our approach is based on time-dependent density functional theory at the level of the local density approximation. This…