arXiv Open Access 2018

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

Romain Garnier

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Abstrak

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.

Topik & Kata Kunci

physics.comp-ph cs.CC math.NA physics.chem-ph quant-ph

Penulis (1)

Romain Garnier

Format Sitasi

APA MLA BibTeX

Garnier, R. (2018). Dual vibration configuration interaction (DVCI). An efficient factorization of molecular Hamiltonian for high performance infrared spectrum computation. https://arxiv.org/abs/1801.05216

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Informasi Jurnal

Tahun Terbit: 2018
Bahasa: en
Sumber Database: arXiv
Akses: Open Access ✓