Symposia description

Computational Materials Structure and Property Predictions - Methods and Applications for High Pressure and Low-Dimensional Systems

Richard G. Hennig (University of Florida)
Eva Zurek (University at Buffalo)

Advances in theoretical understanding, algorithms and computational power are enabling computational tools to play an increasing role in materials discovery, development and optimization. These computational methods are particularly important in the fields of high-pressure and low-dimensional materials where computational approaches can discover many novel materials and guide experimental efforts.
Recent examples of such computational approaches include data mining techniques, genetic algorithms, machine-learning approaches, and predictive empirical potentials that enable the virtual synthesis of novel materials, with their properties being predicted on a computer before ever being synthesized in a laboratory. Stochastic computational techniques and data analysis methods play an increasing role in materials characterization, design, and optimization. This symposium will cover recent methodological developments and applications at the frontier of computational materials science, ranging from quantum-level structure prediction using stochastic sampling techniques, to data-mining and machine-learning approaches.
- Optimization algorithms to search the structure-composition design space
- Data mining techniques, random searches, genetic algorithms, particle swarm techniques, neural networks, cluster expansions, and machine-learning for structures and properties
-Innovations that improve accuracy and efficiency of computational materials design
- Computational discovery and design of novel materials at high pressure and in low dimensions

Submitted abstracts:


Benjamin Revard, Arunima Singh, Rohit Ramanathan, Michael Ashton, Richard G. Hennig
Computational Discovery of Two-Dimensional Materials with a Genetic Algorithm for Structure Prediction

Michael Ashton, Dorde Gluhovic, Joshua Paul, Susan Sinnott, Derek Stewart, Richard Hennig
Half-Metals in the 2D Materials Landscape

Artem R. Oganov
Computational Materials Discovery using Evolutionary Algorithms

Vladan Stevanovic
Predicting Polymorphism in Inorganic Solids

J.S. Tse, X. Yong and C.S. Yoo
Structures and dynamical properties of extended CO2