Quantum-chemistry methods for materials science
Recent progress in applying coupled cluster theories to the study of ground and excited state properties of solidsAndreas Grüneis
Vienna University of Technology, Austria & Max-Planck-Institute for Solid State Research, Germany
This presentation will review recent progress in applying periodic coupled cluster theories to the study of surfaces and solids. We will discuss methods that reduce the computational cost and accelerate convergence of calculated properties
towards the complete basis set as well as thermodynamic limit [1-3]. Furthermore we will present low rank factorisation techniques that can be used to reduce the scaling of the computational complexity with respect to system size for various
coupled cluster theory approximations . These recent developments have enabled an increasing number of ab-initio studies and allowed for assessing the accuracy of coupled cluster theories by comparing to experimental findings as well
as quantum Monte Carlo results. The presented applications will include phase transitions of solids , molecular adsorption energies [6-7] as well as ground and excited state studies of defects in solids.
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