Quantum Chemistry and Electronic Structure

Quantum chemistry methods target a first-principles description of the many-electron problem by rigorous and systematic improvements of a mean-field description. Work at CCQ aims to apply quantum chemistry tools originally developed for finite systems such as molecules to topics in materials science and condensed-matter physics, bringing the high accuracy and chemical specificity of quantum chemistry methods to bear on the richness and diversity of phenomena in spatially extended systems. The computational cost of these methods demands new theoretical approaches, carefully designed software implementations, and high-performance computing resources.

Project Leader: Timothy Berkelbach

Project Scientists: James Smith, Xiao Wang

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