A novel first principles framework for the study of chiral matter

Chiral nanomaterials, particularly, quasi-one-dimensional structures with helical symmetries, exhibit fascinating electric, magnetic, optical, and transport properties. If strategically engineered, these structures' unique properties could impact the design of novel quantum, electromagnetic and photonic devices. In this talk, I will describe a self-consistent first principles simulation framework for the discovery and characterization of such materials. Key ingredients of our technique include: 1) the use of helical Bloch waves to block-diagonalize the Kohn-Sham Density Functional Theory Hamiltonian, 2) discretization and solution of the governing equations of Kohn-Sham theory over a symmetry adapted unit cell, by means of specialized basis functions, and 3) solution of the electrostatics problem by means of a mixed spectral-finite difference formulation. I will also outline various applications of our simulations framework, including its use in the study of layered one-dimensional materials possibly featuring strongly correlated electronic states.