CPM Seminar

Density functional theory based on absolutely localized molecular orbitals: computational efficiency and physical insight

Rustam Khaliullin

Department of Chemistry
McGill University

Absolutely localized molecular orbitals (ALMOs) provide a natural and accurate representation of electronic structure of many materials and molecules. With properly constructed mathematical and computational methods, ALMOs not only enable ab initio simulations on previously inaccessible time and length scales, but also provide unprecedented physical insight into electronic origins of observable, macroscopic properties. I will demonstrate the utility of density functional theory based on ALMOs by discussing its recent applications to liquid water.