TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems

• Published in: Computer physics communications Vol. 200; pp. 274 - 284
• Main Authors: Seth, Priyanka, Krivenko, Igor, Ferrero, Michel, Parcollet, Olivier
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2016; Elsevier
• Subjects: C++; C++ (programming language); Condensed matter; DMFT; Impurities; Impurity solvers; Libraries; Many-body physics; Monte Carlo; Monte Carlo methods; Physics; Programming languages; Python; Solvers; Strongly-correlated systems; Summaries; C++; Monte Carlo; DMFT; Impurity solvers; Strongly-correlated systems; Many-body physics; Python
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/j.cpc.2015.10.023

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 electronic structure calculations. It is implemented in C++ for efficiency and is provided with a high-level Python interface. The code 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. Program title: TRIQS/CTHYB Catalogue identifier: AEYU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEYU_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland. Licensing provisions: GNU General Public Licence (GPLv3) No. of lines in distributed program, including test data, etc.: 159,017 No. of bytes in distributed program, including test data, etc.: 10,215,893 Distribution format: tar.gz Programming language: C++/Python. Computer: Any architecture with suitable compilers including PCs and clusters. Operating system: Unix, Linux, OSX. RAM: Highly problem-dependent Classification: 7.3, 4.4. External routines: TRIQS, cmake. Nature of problem: Accurate solvers for quantum impurity problems are needed in condensed matter theory. Solution method: We present an efficient C++/Python open-source implementation of a continuous-time hybridisation expansion solver. Running time: Tests take less than a minute. Otherwise it is highly problem dependent (from minutes to several days).