Mechanical and Civil Engineering Seminar

Electronic structure calculations based on Density Functional Theory (DFT) have been remarkably successful in describing material properties and behavior. However, the large computational cost associated with these simulations has severely restricted the length and time scales that can be routinely studied, limiting their use in mechanics based applications, amongst others. In this talk, previous and current efforts of the speaker to develop efficient real-space formulations and massively parallel implementations for DFT that enable new applications will be discussed. These include (i) SPARC: An efficient framework for the calculation of the static and dynamic properties of isolated and extended systems (e.g., crystals, slabs and wires); (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 material behavior under extreme conditions. In summary, the speaker will discuss how the above developments permit electronic structure simulations at unprecedented length and time scales, thereby enabling mechanics using quantum-mechanics.