Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation

DOI10.1016/j.cpc.2018.07.008arXiv1801.05216MaRDI QIDQ6043326

Romain Garnier

Publication date: 5 May 2023

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

Full work available at URL: https://arxiv.org/abs/1801.05216

zbMATH Keywords

dualitysecond quantizationinfrared spectrumiterative eigensolverresidual error minimizationvibration configuration interaction

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

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