Application of compressed sensing to the simulation of atomic systems.
Proc Natl Acad Sci U S A
; 109(35): 13928-33, 2012 Aug 28.
Article
em En
| MEDLINE
| ID: mdl-22891294
ABSTRACT
Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that compressed sensing can also be used to speed up numerical simulations. We apply compressed sensing to extract information from the real-time simulation of atomic and molecular systems, including electronic and nuclear dynamics. We find that, compared to the standard discrete Fourier transform approach, for the calculation of vibrational and optical spectra the total propagation time, and hence the computational cost, can be reduced by approximately a factor of five.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Imageamento por Ressonância Magnética
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Química
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Óptica e Fotônica
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Simulação de Dinâmica Molecular
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Modelos Teóricos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article