Title: Advances in first-principles computational materials science Subtitle: Things we can calculate now, that we couldn't when I was in grad school Elif Ertekin, Mechanical Science & Engineering
The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success would have tremendous impact on several globally-relevant issues. Guided materials design in the form of Integrated Computational Materials Engineering(ICME) is now taking its foundational steps towards establishing the infrastructure and methodologies to realize this grand challenge. But, whilecomputational materials science has seen several advances in the last few years thanks to steady progress in computational power and numerical algorithms, there still remain a number of materials properties that are elusive to quantitative computational simulation. I will discuss recent developments within the field of computational materials science that highlight what material properties we now can -- and what we still cannot -- compute. I'll illustrate a few real-world examples related to mechanical properties for alloy design, optical properties for advanced photovoltaics and photocatalysis design, and thermal properties for thermoelectric design, using methods such as molecular dynamics, density functional theory, and quantum Monte Carlo. I'll also highlight some large outstanding problems for computational materials science.