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arXiv:1811.08331

Updated Core Libraries of the ALPS Project

Markus Wallerberger, Sergei Iskakov, Alexander V. Gaenko, Joseph Kleinhenz, Igor S. Krivenko, Levy, Ryan, Jia Li, Hiroshi Shinaoka, Synge Todo, Tianran Chen, Chen, Xi, J. P. F. LeBlanc, Joseph Paki, Hanna Terletska, Matthias Troyer, Emanuel Gull

Published Nov 19, 2018• 12 citations
arXivHTMLPDF

Abstract

The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated electron systems. The libraries provide a convenient set of well-documented and reusable components for developing condensed matter physics simulation codes, and the applications strive to make commonly used and proven computational algorithms available to a non-expert community. In this paper we present an update of the core ALPS libraries. We present in particular new Monte Carlo libraries and new Green's function libraries.

DOI
10.48550/arxiv.1811.08331

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We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. Development is centered on common XML and binary data formats, on libraries to simplify and speed up code development, and on full-featured simulation programs. The programs enable non-experts to start carrying out numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), as well as the density matrix renormalization group (DMRG). The software is available from our web server at http://alps.comp-phys.org.
We present release 3.0 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an open-source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. As in previous releases, development is centered on common data formats, on libraries to simplify and speed up code development, and on full-featured simulation programs that let non-experts carry out serial or parallel numerical simulations using the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended-ensemble simulations, exact and full diagonalization (ED), the density matrix renormalization group (DMRG), and continuous-time QMC solvers for dynamical mean-field theory (DMFT). Major changes in release 3.0 include distribution of the pyalps binary through the Python Package Index (pip install pyalps) and through Spack for HPC systems; migration of development to GitHub with continuous integration and automated testing; relicensing of the package under the permissive MIT license; a rebuilt documentation and tutorial website, including a set of Jupyter-notebook tutorials and localized content; a broad modernization of the C++ codebase (C++17 compliance, Boost and NumPy 2.0 compatibility, and warning and dead-code cleanup) together with a major DMRG update and associated reliability and build-compatibility fixes; the removal of legacy components (the VisTrails provenance integration and the TEBD, MPS, and directed-worm-algorithm application codes); archival of release 3.0.0 with a Zenodo DOI; and a formal governance and sustainability model developed under the US National Science Foundation (NSF) POSE program. The software is available at https://alps.comp-phys.org.
We present release 2.0 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. The code development is centered on common XML and HDF5 data formats, libraries to simplify and speed up code development, common evaluation and plotting tools, and simulation programs. The programs enable non-experts to start carrying out serial or parallel numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), the density matrix renormalization group (DMRG) both in a static version and a dynamic time-evolving block decimation (TEBD) code, and quantum Monte Carlo solvers for dynamical mean field theory (DMFT). The ALPS libraries provide a powerful framework for programmers to develop their own applications, which, for instance, greatly simplify the steps of porting a serial code onto a parallel, distributed memory machine. Major changes in release 2.0 include the use of HDF5 for binary data, evaluation tools in Python, support for the Windows operating system, the use of CMake as build system and binary installation packages for Mac OS X and Windows, and integration with the VisTrails workflow provenance tool. The software is available from our web server at http://alps.comp-phys.org/ .
Over the past several decades, computational approaches to studying strongly-interacting systems have become increasingly varied and sophisticated. This book provides a comprehensive introduction to state-of-the-art quantum Monte Carlo techniques relevant for applications in correlated systems. Providing a clear overview of variational wave functions, and featuring a detailed presentation of stochastic samplings including Markov chains and Langevin dynamics, which are developed into a discussion of Monte Carlo methods. The variational technique is described, from foundations to a detailed description of its algorithms. Further topics discussed include optimisation techniques, real-time dynamics and projection methods, including Green's function, reptation and auxiliary-field Monte Carlo, from basic definitions to advanced algorithms for efficient codes, and the book concludes with recent developments on the continuum space. Quantum Monte Carlo Approaches for Correlated Systems provides an extensive reference for students and researchers working in condensed matter theory or those interested in advanced numerical methods for electronic simulation.