Related papers: Topological Data Analysis of Ion Migration Mechani…
Topological Data Analysis (TDA) combines computational topology and data science to extract and analyze intrinsic topological and geometric structures in data set in a metric space. While the persistent homology (PH), a widely used tool in…
We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations. We vary the Al content…
In this paper we develop a novel Topological Data Analysis (TDA) approach for studying graph representations of time series of dynamical systems. Specifically, we show how persistent homology, a tool from TDA, can be used to yield a…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
We provide a data structure for maintaining an embedding of a graph on a surface (represented combinatorially by a permutation of edges around each vertex) and computing generators of the fundamental group of the surface, in amortized time…
Quantifying the correlation between the complex structures of amorphous materials and their physical properties has been a long-standing problem in materials science. In amorphous Si, a representative covalent amorphous solid, the presence…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
Recently, persistent homology has had tremendous success in biomolecular data analysis. It works by examining the topological relationship or connectivity of a group of atoms in a molecule at a variety of scales, then rendering a family of…
We propose a practical computational framework for detecting structural changes in parameter-dependent topological data. In many applications, such as time-series data analysis, anomaly detection, and monitoring of systems under changing…
We represent here the full description of all asymptotic regimes of conductivity behavior in the so-called "Geometric Strong Magnetic Field limit" in the 3D single crystal normal metals with topologically complicated Fermi surfaces. In…
Two types of osmolytes, i.e., trimethylamin N-oxide (TMAO) and urea, demonstrate dramatically different properties in a protein folding process. Even with the great progresses in revealing the potential underlying mechanism of these two…
Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle for transport coefficients, have permitted to connect (and…
The Internet topology at the Autonomous Systems level (AS graph) has a power--law degree distribution and a tier structure. In this paper, we introduce the Interactive Growth (IG) model based on the joint growth of new nodes and new links.…
A novel strategy for extracting axial (AV) and toroidal (TV) vortices in the magnetically-induced current density (MICD) in molecular systems is introduced, and its pilot application to LiH molecule is demonstrated. It exploits differences…
Peritectic melting of Ti--Ag has been shown experimentally to form bicontinuous structures, but the mechanism remains unclear. Here we use phase-field simulations to show that these structures arise from a morphological instability of…
We apply modern methods in computational topology to the task of discovering and characterizing phase transitions. As illustrations, we apply our method to four two-dimensional lattice spin models: the Ising, square ice, XY, and…
Compared to time-reversal symmetry-protected Z2 topological insulators and Dirac/Weyl semimetals, there are significantly fewer candidates for topological crystalline insulators. SrAg4Sb2 is predicted to exhibit topological crystalline…
The dynamics of a molecular junction consisting of a PTCDA molecule between the tip of a scanning tunneling microscope and a Ag(111) surface have been investigated experimentally and theoretically. Repeated switching of a PTCDA molecule…
Electrical conductivity of dry, slow cooled (AgPO$_3$)$_{1-x}$(AgI)$_x$ glasses is examined as a function of temperature, frequency and glass composition. From these data compositional trends in activation energy for conductivity E$_A$(x),…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…