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- W2783284819 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." @default.
- W2783284819 created "2018-01-26" @default.
- W2783284819 creator A5022436558 @default.
- W2783284819 date "2019-01-01" @default.
- W2783284819 modified "2023-10-17" @default.
- W2783284819 title "Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation" @default.
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- W2783284819 doi "https://doi.org/10.1016/j.cpc.2018.07.008" @default.
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