Combined Electronic Structure and Evolutionary Search Approach to Materials Design

Combined electronic structure and evolutionary search approach to materials design.

We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out of the 192 016 possible fcc and bcc alloys that can be constructed out of 32 different metals. A numbe...

A Combined Evolutionary Search and Multilevel Approach to Graph Partitioning

Graph partitioning divides a graph into several pieces by cutting edges. The graph partitioning problem is to divide so that the number of vertices in each piece is the same within some defined tolerance and the number of cut edges separating these pieces is minimised. Important examples of the problem arise in partitioning graphs known as meshes for the parallel execution of computational mech...

Evolutionary crystal structure prediction as a tool in materials design.

Ab initio methods allow a more or less straightforward prediction of numerous physical properties of solids, but require the knowledge of their crystal structure. The evolutionary algorithm USPEX, developed by us in 2004-2006, enables reliable prediction of the stable crystal structure without relying on any experimental data. Numerous tests (mostly for systems with up to 28 atoms in the unit c...

An Ontology-Driven Approach to Electronic Document Structure Design

A GA-Based Search Approach to Creative Weave Structure Design

In this study, an intelligent computer-aided design (CAD) system is used to obtain an innovative creation for weave structure designs. The system consists of three main parts: user interface, search mechanism, and the simulation mechanism. The user interface can illustrate eight randomly generated (or default) sample patterns on the monitor for the designer to give each of them a satisfying wei...