Efficient <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>G</mml:mi> <mml:mi>W</mml:mi> </mml:mrow> </mml:math> band structure calculations using Gaussian basis functions and application to atomically thin transition-meta

The $G\phantom{\rule{0}{0ex}}W$ approximation is the state-of-the-art Green's function method for calculating electronic band structures beyond density functional theory. The authors present here an atomic-orbital $G\phantom{\rule{0}{0ex}}W$ algorithm that enables efficient band-structure calculations for two-dimensional materials on a laptop. Implemented as an open-source module in the CP2K program, the method is orders of magnitude faster than conventional plane wave approaches, while retaining high accuracy.