Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches

Aurélie Plaquet; Benoît Champagne; Laurent Ducasse; Elena Bogdan; Frédéric Castet

doi:10.1063/1.4906725

Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches

Aurélie Plaquet, Benoît Champagne, Laurent Ducasse, Elena Bogdan, Frédéric Castet

Unit of theoretical and structural physico-chemistry

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

Abstract

The β contrast in molecular switches has been evaluated at different levels of approximation to assess the performance of typical DFT methods, employing GGA, hybrid, and long-range corrected exchange-correlation functionals. It appears that both the BLYP and B3LYP XC functionals behave poorly and either strongly underestimate or overestimate the β contrasts. On the other hand, the performance of the LC-BLYP functional is better, though the improvement over HF is not systematic.

Original language	English
Title of host publication	AIP Conference Proceedings
Publisher	American institute of physics
Pages	481-487
Number of pages	7
Volume	1642
ISBN (Print)	9780735412828
DOIs	https://doi.org/10.1063/1.4906725
Publication status	Published - 2015
Event	International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 - Psalidi, Kos, Greece Duration: 3 Oct 2010 → 8 Oct 2010

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
Country/Territory	Greece
City	Psalidi, Kos
Period	3/10/10 → 8/10/10

Keywords

molecular switches
Nonlinear optics
quantum-chemical calculations

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10.1063/1.4906725

Cite this

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title = "Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches",

abstract = "The β contrast in molecular switches has been evaluated at different levels of approximation to assess the performance of typical DFT methods, employing GGA, hybrid, and long-range corrected exchange-correlation functionals. It appears that both the BLYP and B3LYP XC functionals behave poorly and either strongly underestimate or overestimate the β contrasts. On the other hand, the performance of the LC-BLYP functional is better, though the improvement over HF is not systematic.",

keywords = "molecular switches, Nonlinear optics, quantum-chemical calculations",

author = "Aur{\'e}lie Plaquet and Beno{\^i}t Champagne and Laurent Ducasse and Elena Bogdan and Fr{\'e}d{\'e}ric Castet",

year = "2015",

doi = "10.1063/1.4906725",

language = "English",

isbn = "9780735412828",

volume = "1642",

pages = "481--487",

booktitle = "AIP Conference Proceedings",

publisher = "American institute of physics",

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note = "International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010 ; Conference date: 03-10-2010 Through 08-10-2010",

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Plaquet, A, Champagne, B, Ducasse, L, Bogdan, E & Castet, F 2015, Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches. in AIP Conference Proceedings. vol. 1642, 4906725, American institute of physics, pp. 481-487, International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010, Psalidi, Kos, Greece, 3/10/10. https://doi.org/10.1063/1.4906725

Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches. / Plaquet, Aurélie; Champagne, Benoît; Ducasse, Laurent et al.
AIP Conference Proceedings. Vol. 1642 American institute of physics, 2015. p. 481-487 4906725.

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

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T1 - Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities

T2 - International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010

AU - Plaquet, Aurélie

AU - Champagne, Benoît

AU - Ducasse, Laurent

AU - Bogdan, Elena

AU - Castet, Frédéric

PY - 2015

Y1 - 2015

N2 - The β contrast in molecular switches has been evaluated at different levels of approximation to assess the performance of typical DFT methods, employing GGA, hybrid, and long-range corrected exchange-correlation functionals. It appears that both the BLYP and B3LYP XC functionals behave poorly and either strongly underestimate or overestimate the β contrasts. On the other hand, the performance of the LC-BLYP functional is better, though the improvement over HF is not systematic.

AB - The β contrast in molecular switches has been evaluated at different levels of approximation to assess the performance of typical DFT methods, employing GGA, hybrid, and long-range corrected exchange-correlation functionals. It appears that both the BLYP and B3LYP XC functionals behave poorly and either strongly underestimate or overestimate the β contrasts. On the other hand, the performance of the LC-BLYP functional is better, though the improvement over HF is not systematic.

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KW - Nonlinear optics

KW - quantum-chemical calculations

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DO - 10.1063/1.4906725

M3 - Conference contribution

AN - SCOPUS:84946894909

SN - 9780735412828

VL - 1642

SP - 481

EP - 487

BT - AIP Conference Proceedings

PB - American institute of physics

Y2 - 3 October 2010 through 8 October 2010

ER -

Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches

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