Quantum-chemistry methods for materials science

November 8, 2017 to November 10, 2017
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Recent progress in applying coupled cluster theories to the study of ground and excited state properties of solids

Andreas 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 [4]. 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 [5], molecular adsorption energies [6-7] as well as ground and excited state studies of defects in solids.


1. A. Grüneis, Phys. Rev. Lett. 115 066402 (2015).
2. G. H. Booth, T. Tsatsoulis, G.K.L. Chan, A. Grüneis, J. Chem. Phys. 145 084111 (2016).
3. K. Liao, A. Grüneis, J. Chem. Phys. 145 141102 (2016).
4. F. Hummel, T. Tsatsoulis, A. Grüneis, J. Chem. Phys. 146 124105 (2017).
5. A. Grüneis, J. Chem. Phys. 143, 102817 (2015).
6. T. Tsatsoulis, et al. , J. Chem. Phys. 146 204108 (2017).
7. Y. S. Al-Hamdani, et al., J. Chem. Phys. 147, 044710 (2017).