Related papers: Interatomic Potential Models for Nanostructures

This has been written as a chapter for "Engineering Chemical Complexity II", and as such does not have an abstract.

This is an expository article for Elsevier's Encyclopedia of Mathematical Physics on the subject in the title. Comments/corrections welcome.

A new model potential is introduced to describe the hollow nanospheres such as fullerene and molecular structures and to obtain their electronic properties. A closed analytical solution of the corresponding treatment is given within the…

This is an expository article for the Encyclopedia of Mathematical Physics on the subject in the title.

Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…

For Encyclopedia of Complexist and System Science No abstract given I. Definition and Introduction II. Ising Model III. Fractals IV. Diffusion on Fractals V. Ising Model on Fractals VI. Other Subjects ? VII. Networks VIII. Future Directions

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…

This is an overview article on finite type invariants, written for the Encyclopedia of Mathematical Physics

A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…

An expository paper written down after RIMS Model Theory Workshop 2018. To appear in RIMS Kokyuroku.

Proposal for contribution to the quantum field theory section in "Encyclopedia of Mathematical Physics".

There is no abstract for this review article.

Electronic version of Entry in Encyclopedia of Nonlinear Science.

Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…

Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…

The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…

We study property prediction for crystal materials. A crystal structure consists of a minimal unit cell that is repeated infinitely in 3D space. How to accurately represent such repetitive structures in machine learning models remains…

We review origins and developments of Noncommutative Potential theory as underpinned by the notion of energy form. Recent and new applications are shown to approximation properties of von Neumann algebras.

We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands…

Sec I - Introduction Sec II - Equilibrium properties: generalities and methodology Sec III - Equilibrium properties: some important quantities Sec IV - Dynamical properties: heuristic approach Sec V - Dynamical properties: stochastic…