Related papers: Neighborhoods and Functionality in Metals
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
Study of urban form is an important area of research in urban planning/design that contributes to our understanding of how cities function and evolve. However, classical approaches are based on very limited observations and inconsistent…
A new mechanism for reactivity of multiply twinned gold nanoparticles resulting from their inherently strained structure provides a further explanation of the surprising catalytic activity of small gold nanoparticles. Atomic defect…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
Small-scale plasticity and creep behavior of a Zr-based BMG were investigated using nanoindentation. Four load functions, differing only in hold times of 0, 10, 30, and 60 seconds at peak load, were applied. Results indicate spatially…
In this work, we investigate the global structural properties and fractality of 1,876 open clusters (OCs) in different environments, including 1,145 singles, 392 pairs, and 339 groups. We analyze cluster mass, age, size, concentration, and…
Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…
In this paper, we focus on a critical component of the city: its building stock, which holds much of its socio-economic activities. In our case, the lack of a comprehensive database about their features and its limitation to a surveyed…
Machine learning techniques are utilized to estimate the electronic band gap energy and forecast the band gap category of materials based on experimentally quantifiable properties. The determination of band gap energy is critical for…
Observations indicate blue globular clusters have half-light radii systematically larger than those of red globular clusters. In this paper, we test whether the different metallicity-dependent stellar evolution timescales and mass-loss…
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…
This paper is intended to serve as a low-hurdle introduction to non-locality for graduate students and researchers with an engineering mechanics or physics background who did not have a formal introduction to the underlying mathematical…
We define a notion of Morse function and establish Morse theory-like theorems over offsets of any compact set in a Euclidean space at regular values of their distance function. Using non-smooth analysis and tools from geometric measure…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
In real-world scenarios, large graphs represent relationships among entities in complex systems. Mining these large graphs often containing millions of nodes and edges helps uncover structural patterns and meaningful insights. Dividing a…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
We propose a multi-phase approach to explore network structures. In this method, structure analysis is not carried out on the observed network directly. Instead, certain similarity measures of the nodes are derived from the network firstly,…
In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…