Electronic Structure beyond Density Functional Theory

The development of accurate theoretical and computational approaches for investigating the electronic properties of materials is one of the most challenging problems in science. The many-electron Schrödinger equation gives an accurate description at the quantum mechanical level, but is an intractable partial differential equation in many dimensions. To circumvent this problem, most computational quantum mechanical studies are based on simpler one-electron theories such as Kohn-Sham density-functional theory (DFT). Despite the successes of DFT in describing the electronic structure of complex molecules and solids, the treatment of electronic correlation within DFT is only approximate, often leading to incorrect results for both strongly and weakly correlated systems. Even when DFT is qualitatively correct, the results are not always sufficiently accurate and reliable to be used in a predictive way. An important area of research within electronic structure theory is therefore to develop alternatives to density functional theory that can describe electronic correlations at higher levels of precision.

This workshop will focus on electronic structure beyond density functional theory, and on quantum Monte Carlo (QMC) methods in particular. These are among the most successful of the post-DFT approaches and have yielded accurate results for the correlated properties of large molecules and solids where conventional quantum chemistry methods are extremely difficult to apply. QMC is establishing itself as a unique tool for exploring electronic correlations in systems of interest to materials science, and for obtaining conclusive answers in cases where DFT is inadequate.

The goal of this workshop is to reach out to researchers interested in the development and application of QMC methods. It will bring together scientists from different communities (QMC, quantum chemistry, lattice models, GW, dynamical mean-field theory, etc.) with a common interest in ab-initio many-body calculations, and will include focused discussions of several outstanding issues (ionic forces, transition metals, fermionic sign problem, etc.) We hope that the synergy brought by the diversity of participants will spawn new ideas and lead to rapid growth of the field.