Mia Schambeck

Research Project

Energy levels in molecules

The GW100 test suite is a modern benchmark set for molecular systems. It contains reference GW results for 100 molecules. Five of those selected compounds (BN, ozone, BeO, MgO, CuCN) are difficult to simulate and require tight numerical parameters. [1] Our goal is to get good results using the low-scaling GW method implemented in the CP2K open-source package. [2]

[1] Michiel J. van Setten et al.: GW100: Benchmarking G₀W₀ for Molecular Systems, J. Chem. Theory Comput. 2015, 11, 12, 5665–5687

[2] Thomas D. Kühne et al.: CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, J. Chem. Phys. 152, 194103 (2020)

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