Related papers: A Fast, Parallel Algorithm for Distant-dependent C…
Quasicrystals are one kind of space-filling structures. The traditional crystalline approximant method utilizes periodic structures to approximate quasicrystals. The errors of this approach come from two parts: the numerical discretization,…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
We investigate the connections between some simple Maier-Saupe lattice models, with a discrete choice of orientations of the microscopic directors, and a recent proposal of a two-tensor formalism to describe the phase diagrams of nematic…
We summarize the present status of lattice gauge theory computations of the leptonic decay constants $f_D$ and $f_B$. The various sources of systematic errors are explained in a manner easily understood by the non--expert. The results…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
In this paper, we present a parallel numerical algorithm for solving the phase field crystal equation. In the algorithm, a semi-implicit finite difference scheme is derived based on the discrete variational derivative method. Theoretical…
Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
Plastic deformation of most crystalline materials is due to the motion of lattice dislocations. Therefore, the simulation of the interaction and dynamics of these defects has become state-of-the-art method to study work hardening, size…
We propose a fast and general predecision scheme for Metropolis Monte Carlo simulation of $d$-dimensional long-range interacting lattice models. For potentials of the form $V(r)=r^{-d-\sigma}$, this reduces the computational complexity from…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
Two new algorithms are described for matching two dimensional coordinate lists of point sources that are signifcantly faster than previous methods. By matching rarely occurring triangles (or more complex shapes) in the two lists, and by…
We first survey the current state of the art concerning the dynamical properties of multidimensional continued fraction algorithms defined dynamically as piecewise fractional maps and compare them with algorithms based on lattice reduction.…
We present a computational framework for piecewise constant functions (PCFs) and use this for several types of computations that are useful in statistics, e.g., averages, similarity matrices, and so on. We give a linear-time,…
Calculations of elastic and mechanical characteristics of non-crystalline solids are challenging due to high computation cost of $ab$ $initio$ methods and low accuracy of empirical potentials. We propose a computational technique towards…
Despite rapid progress in the development of quantum algorithms in quantum computing as well as numerical simulation methods in classical computing for atomic and molecular applications, no systematic and comprehensive electronic structure…
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…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…