CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

DOI10.1016/J.CPC.2014.01.019zbMath1348.81029DBLPjournals/cphysics/WoutersPAN14arXiv1312.2415OpenAlexW2024891511WikidataQ56338456 ScholiaQ56338456MaRDI QIDQ339298

Sebastian Wouters, Ward Poelmans, Paul W. Ayers, Dimitri Van Neck

Publication date: 10 November 2016

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1312.2415

zbMATH Keywords

matrix product state\(\mathrm{SU}(2)\) spin symmetryab initio quantum chemistryabelian point group symmetrydensity matrix renormalization group

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Renormalization group methods applied to problems in quantum field theory (81T17) Many-body theory; quantum Hall effect (81V70) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Related Items (8)

Low-rank tensor methods for partial differential equations ⋮ Open source matrix product states: opening ways to simulate entangled many-body quantum systems in one dimension ⋮ Compressing multireference character of wave functions via fermionic mode optimization ⋮ Tensor Ring Decomposition: Optimization Landscape and One-loop Convergence of Alternating Least Squares ⋮ Inversion Symmetry of Singular Values and a New Orbital Ordering Method in Tensor Train Approximations for Quantum Chemistry ⋮ Tensor networks and hierarchical tensors for the solution of high-dimensional partial differential equations ⋮ Matrix product state applications for the ALPS project ⋮ The variational quantum eigensolver: a review of methods and best practices

Uses Software

• GSL
• Psi4
• CheMPS2
• GitHub

Cites Work

• The density-matrix renormalization group in the age of matrix product states
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• On the distribution of eigenvalues of grand canonical density matrices
• Renormalization and tensor product states in spin chains and lattices
• An area law for one-dimensional quantum systems
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