Grant: Discovery Grants Program - Individual

Density-functional theory is the most effective computational tool for rationalizing and predicting physical and chemical properties of matter. Although this theory is in principle exact, in practice it requires approximating one of two unknown quantities: either a functional of the electron density or the associated effective potential. Most researchers working in this field focus on the functional and relegate the potential to a supporting role. We would like to put the potential first. The potential-driven density-functional theory offers a number of advantages over the conventional approach but is currently much less developed and requires solving several theoretical challenges before it can become a practical tool. The proposed research program has the following objectives: (i) solution of outstanding problems in the theory of effective potentials; (ii) development of the computational methodology of potential-driven density-functional theory; (iii) study of the mathematical properties of effective potentials; (iv) design of practical model potentials; (v) calculations of molecular properties using model potentials. These advances will be built upon the foundation laid by our recent work on reconstruction of density functionals from effective potentials and other latest developments in the field. While much more work needs to be done, it is clear that thinking in terms of effective potentials may expand the possibilities of modern density-functional theory and make a significant impact on computational research in chemistry, physics, and materials science.