SPARC-X: Real-space Density Functional Theory for large length and time scales

In this talk, previous and current efforts of the speaker to develop efficient real-space formulations and massively parallel implementations for Density Functional Theory (DFT) will be discussed. These include (i) SPARC: A general purpose framework for performing large-scale electronic structure calculations based on DFT; (ii) Cyclic DFT: A framework for studying systems possessing cyclic symmetry, with application to the bending deformations in nanostructures; (iii) Helical DFT: A framework for studying systems possessing helical symmetry, with application to the torsional deformations in nanostructures; and (iv) SQDFT: A linear-scaling framework for studying materials under extreme conditions. Overall, the speaker will discuss how the above developments enable electronic structure simulations at large length and time scales.