Monday, November 17, 2025
15:30 - 16:30
I will present the CoQui [1] software package developed at the Flatiron Institute’s Center for Computational Quantum Physics. The overarching goal of CoQui is the development and implementation of low-scaling approaches to the many-body problem for first-principles electronic structure. CoQui relies on the use of Interpolative Separable Density Fitting to generate efficient factorizations of the coulomb interaction, achieving a low-scaling framework for ab-initio many-body perturbation theory (MBPT). The package implements finite temperature variants of GW at various levels of self-consistency (single shot, quasi-particle and fully self-consistent), as well as several downfolding frameworks based on cRPA. It can be used to generate ab-initio low-energy models of complex materials and molecular systems. The resulting models can be combined with accurate many-body methods to provide new avenues to understand correlated phenomena. As a concrete example, I will discuss an implementation of GW+EDMFT obtained by interfacing CoQui with the TRIQS [2] software package through the recently developed TRIQS/ModEST library (Modular Electronic Structure). The new capabilities paving the way for the application of quantum embedding on complex systems through a simple and intuitive user interface.
[1] CoQui: https://github.com/AbInitioQHub/coqui
[2] TRIQS: https://github.com/TRIQS
Condensed Matter Theory group, QMat
Science Park 904
D1.160 (speaker online)
Group Seminar
computational physics, condensed matter theory
Miguel Morales (Center for Computational Quantum Physics, Flatiron Institute)