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

DOI10.1016/J.CPC.2018.07.008MaRDI QIDQ6043326zbMATH OpenFDO

Authors 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 quantizationiterative eigensolverinfrared spectrumresidual error minimizationvibration configuration interaction

Mathematics Subject Classification ID

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

Abstract: Here is presented an original program based on molecular Schrodinger equations. It is dedicated to target specific states of infrared vibrational spectrum in a very precise way with a minimal usage of memory. An eigensolver combined with a new probing technique accumulates information along the iterations so that desired eigenpairs rapidly tend towards the variational limit. Basis set is augmented from the maximal components of residual vectors that usually require the construction of a big matrix block that here is bypassed with a new factorisation of the Hamiltonian. The latest borrows the mathematical concept of duality and the second quantization formalism of quantum theory.

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Cited in

(2)

• Low-rank Riemannian eigensolver for high-dimensional Hamiltonians
• The linear combination of vibrational wave functions (LCVW) method in a Morse-Gaussian double well molecular potential

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