Low-scaling <i>GW </i>calculations for molecules with benchmark accuracy
ORAL
Abstract
In traditional GW implementations, the computational cost is growing as O(N4) in the system size N, which prohibits their application to many systems of interest. I present a GW algorithm in a Gaussian-type basis, whose computational cost scales with N2 to N3. It will be shown that large minimax grids and resolution of the identity with the truncated Coulomb metric improve the accuracy of the low-scaling GW algorithm to < 0.01 eV for the GW100 test set. Large-scale applications of low-scaling GW will be discussed.
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Presenters
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Jan Wilhelm
University of Regensburg
Authors
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Jan Wilhelm
University of Regensburg
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Dorothea Golze
Aalto University, Aalto University, Finland