Dear colleagues,

As the deadline of abstract submission for APS March Meeting 2018 is approaching, we would like to draw your attention to the Focus Topic 'Computational Discovery and Design of Novel Materials', organized by Anderson Janotti (University of Delaware) and myself (Temple University). It is cross-listed in DCOMP and DCMP as 16.1.10 and 12.1.7.

Following is the Focus Topic description:

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The development of predictive computational simulation for accelerating the discovery and rational design of functional materials is a challenge of great contemporary interest. Advances in algorithms and predictive power of computational techniques are playing a fundamental role in the discovery of novel functional materials, with successful examples in catalysis, batteries, and photoelectrochemistry. High-throughput computation and materials databases have recently enabled rapid screening of both molecules and solid-state compounds with multiple properties and functionalities. This focus topic will cover research efforts to accelerate materials discovery and/or development by building the fundamental knowledge base and applying novel data driven approaches to design materials with specific and targeted functional properties from first principles.

Abstracts are solicited in the areas of interest that include computational materials design and discovery; development of accessible and sustainable data infrastructure; development of new data analytic tools and statistical algorithms; advanced simulations of material properties in conjunction with new device functionality; data uncertainty quantification; advances in predictive modeling that leverage machine learning and data mining; algorithms for global structure and property optimizations; and computational modeling of materials synthesis. The technical applications include but are not limited to electronic and optoelectronic materials, magnetic materials and spintronics, energy conversion and storage materials (thermoelectrics, batteries, fuel cells, photocatalysts, photovoltaics, ferroelectrics), metallic alloys, and two-dimensional materials. Contributions that feature strong connection to experiments are of special interest.
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Please consider submitting your exciting work as contributed abstract to this Focus Topic. We believe that the continued support from the community will ensure this Focus Topic's success both now and in the future.

We’re looking forward to seeing you in Los Angeles in March 2018!

Best regards,

Anderson Janotti
Qimin Yan