2015/07/01 by Priyanka Seth, Igor Krivenko, Michel Ferrero +1 · 3 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Byte #Computational science #Computer science #Hamiltonian (control theory) #Magnetic and transport properties of perovskites and related materials #Mathematical optimization #Mathematics #Monte Carlo method #Physics #Physics of Superconductivity and Magnetism #Programming language #Quantum #Quantum Monte Carlo #Quantum computer #Quantum mechanics #Solver #cond-mat.str-el
paper · pdf · doi:10.1016/j.cpc.2015.10.023
published as Comp. Phys. Comm. 200, 274 (2016) · 19 pages, this is a companion article to that describing the TRIQS library
arxiv created 2015/07/01 · openalex publication_date 2015/11/10 · arxiv updated 2016/01/25 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We present TRIQS/CTHYB, a state-of-the art open-source implementation of the continuous-time hybridisation expansion quantum impurity solver of the TRIQS package. This code is mainly designed to be used with the TRIQS library in order to solve the self-consistent quantum impurity problem in a multi-orbital dynamical mean field theory approach to strongly-correlated electrons, in particular in the context of realistic calculations. It is implemented in C++ for efficiency and is provided with a high-level Python interface. The code is ships with a new partitioning algorithm that divides the local Hilbert space without any user knowledge of the symmetries and quantum numbers of the Hamiltonian. Furthermore, we implement higher-order configuration moves and show that such moves are necessary to ensure ergodicity of the Monte Carlo in common Hamiltonians even without symmetry-breaking.