Compressing multireference character of wave functions via fermionic mode optimization

DOI10.1007/s10910-022-01379-yOpenAlexW4288422755MaRDI QIDQ2688459

Mihály Máté, Szilárd Szalay, Örs Legeza, Klára Petrov

Publication date: 3 March 2023

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2204.13531

zbMATH Keywords

MPSDMRGfermionic mode optimizationmolecular orbital optimizationnitrogen dimerTNS

Mathematics Subject Classification ID

Basic linear algebra (15Axx) Topological manifolds (57Nxx) Quantum theory (81-XX)

Uses Software

• CheMPS2

Cites Work

• CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
• On manifolds of tensors of fixed TT-rank
• The Alternating Linear Scheme for Tensor Optimization in the Tensor Train Format
• Fermionic systems for quantum information people

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