The 'nearsightedness' of electronic structure is an underlying principle in many of the linear scaling methods recently developed to study large systems. Among them, there are strategies based on the transfer of orbitals strictly localized on molecular fragments, such as the extremely localized molecular orbitals (ELMOs). Unfortunately, due to the non-orthogonal nature of these orbitals, the density matrix calculation is computationally demanding, so preventing a straightforward application to very large molecules. In this Letter, we show how this problem can be overcome by a proper application of the 'Divide and Conquer' strategy to the ELMO approach.

A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation / A. Genoni, M. Ghitti, S. Pieraccini, M. Sironi. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 415:4-6(2005), pp. 256-260.

A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation

A. Genoni
Primo
;
M. Ghitti
Secondo
;
S. Pieraccini
Penultimo
;
M. Sironi
Ultimo
2005

Abstract

The 'nearsightedness' of electronic structure is an underlying principle in many of the linear scaling methods recently developed to study large systems. Among them, there are strategies based on the transfer of orbitals strictly localized on molecular fragments, such as the extremely localized molecular orbitals (ELMOs). Unfortunately, due to the non-orthogonal nature of these orbitals, the density matrix calculation is computationally demanding, so preventing a straightforward application to very large molecules. In this Letter, we show how this problem can be overcome by a proper application of the 'Divide and Conquer' strategy to the ELMO approach.
Settore CHIM/02 - Chimica Fisica
2005
Article (author)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/16368
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