Abstract

Evaluating mechanical properties of lightweight metal alloys for fuel-efficient vehicles, investigating liquid lithium films for fusion reactor walls, and studying charge-discharge cycles of next generation Li-ion battery anodes are three projects that may appear to have nothing in common other than that they are part of a larger energy research portfolio. However, all three exploit a quantum mechanics method – orbital-free density functional theory (OFDFT) – that directly evaluates electron distributions instead of wavefunctions. This technique is orders of magnitude faster than standard Kohn-Sham DFT because it scales quasilinearly with a small prefactor. As such it can be used to study many thousands of atoms with quantum mechanics, or to perform longer time scale ab initio molecular dynamics on smaller samples. Consequently, OFDFT is able to explicitly study, e.g., plasticity in metals and liquid metal dynamics. In this second Linnett lecture, I will give a brief history of our work in this field and then present our recent advances in OFDFT methods and applications that now furnish accurate treatment of semiconductors and transition metals, extending the reach of OFDFT nearly to the full periodic table.