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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. [Back] |