Quantum-chemistry methods for materials science

November 8, 2017 to November 10, 2017
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Periodic RPA and GW within a numeric atom-centered basis framework

Xinguo Ren
University of Science and Technology of China, Hefei, 230026, Anhui, China


In this talk, I will discuss the algorithm and numerical techniques behind the periodic random-phase approximation (RPA) and GW implementations within the FHI-aims code, based on a numeric atom-centered orbital framework. Numerical accuracies and efficiencies that can be achieved with such an implementations will be demonstrate. Furthermore, I will briefly discuss some of our most recent attempts to correct the deficiencies of RPA and GW.