Advancing Material Science With Thomas-Fermi Models

Electronic structure methods are routinely used in materials science to predict properties of materials. A commonly broadcast message is that complex workflows, including high throughput simulations, lead to the design of novel materials with desired properties. Roadblocks given by the high computational complexity of off-the-shelf electronic structure solvers become insurmountable as the model systems considered become larger than a few nanometers. Unfortunately, this has negative repercussions to the impact and scope of modern computational material design. To attack the issue at hand, in recent years Thomas-Fermi models, also known as orbital-free DFT, have been revisited with great success for both equilibrium [2,3,5,7,8] and non-equilibrium [1,4,6] dynamics of materials. We present recent progress in the development of relevant software [8] and energy functionals [5,7] and potentials [1,4,6] for time-dependent electronic structure simulations and their application to materials interfaces and metal and semiconducting nanoparticle plasmon resonance predictions.