Related papers: Characterizing Atomistic Transitions Using Cross-s…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Characteristic signatures of statistical Coulomb fragmentation of highly excited nuclear systems were analyzed. It was found that in some important aspects, they coincide with perceived signatures of phase transitions in confined…
Gibbs sampling is fundamental to a wide range of computer algorithms. Such algorithms are set to be replaced by physics based processors$-$be it quantum or stochastic annealing devices$-$which embed problem instances and evolve a physical…
The ability to manipulate single atoms has opened up the door to constructing interesting and useful quantum structures from the ground up. On the one hand, nanoscale arrangements of magnetic atoms are at the heart of future quantum…
Recent advances in (scanning) transmission electron microscopy have enabled routine generation of large volumes of high-veracity structural data on 2D and 3D materials, naturally offering the challenge of using these as starting inputs for…
Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely…
Contemporary materials science research is heavily conducted in silico, involving massive simulations of the atomic-scale evolution of materials. Cataloging basic patterns in the atomic displacements is key to understanding and predicting…
We present a permutation-invariant distance between atomic configurations, defined through a functional representation of atomic positions. This distance enables to directly compare different atomic environments with an arbitrary number of…
Classifying phase transitions is a fundamental and complex challenge in condensed matter physics. This work proposes a framework for identifying quantum phase transitions by combining classical shadows with unsupervised machine learning. We…
Scanning tunneling microscope (STM) has presented a revolutionary methodology to the nanoscience and nanotechnology. It enables imaging the topography of surfaces, mapping the distribution of electronic density of states, and manipulating…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
The cluster distributions of different systems are examined to search for signatures of a continuous phase transition. In a system known to possess such a phase transition, both sensitive and insensitive signatures are present; while in…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
The discovery of topological features of quantum states plays an important role in modern condensed matter physics and various artificial systems. Due to the absence of local order parameters, the detection of topological quantum phase…
Quantum phase transitions are central to our understanding of why matter at very low temperatures can exhibit starkly different properties upon small changes of microscopic parameters. Accurately locating those transitions is challenging…
In this paper, we investigate signatures of topological phase transitions in interacting systems. We show that the key signature is the existence of a topologically protected level crossing, which is robust and sharply defines the…
We address the system with two species of vector bosons in an optical lattice. In addition to the the standard parameters characterizing such a system, we are dealing here with the "degree of atomic nonidentity", manifesting itself in the…
We present an alternative, univocal characterization of the continuous transition from atomic to molecular shape in the Coulomb system constituted by two identical particles and a third particle with the opposite charge, as the mass ratio…
Understanding protein dynamics are essential for deciphering protein functional mechanisms and developing molecular therapies. However, the complex high-dimensional dynamics and interatomic interactions of biological processes pose…