We are pleased to announce the publication of our recent paper, “Accelerating core-level GW calculations by combining the contour deformation approach with the analytic continuation of W”. This novel work introduces the CD-WAC method, combining contour deformation (CD) with an analytic continuation of the screened Coulomb interaction W, effectively reducing the scaling of CD from O(N5) to O(N4). The new method maintains the numerical accuracy of the CD technique while achieving improved computational efficiency. Extensive testing confirms the method’s reliability and indicates its promise for more accurate and efficient GW calculations for larger and more complex systems. For further details, check out the paper in the JCTC website https://doi.org/10.1021/acs.jctc.3c00555 or the arXiv version https://arxiv.org/abs/2305.15955.
Computational chemistry and physics