Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules

Kenneth Ruud*, Dan Jonsson, Patrick Norman, Hans Ågren, Trond Saue, Hans Jørgen Aa Jensen, Pål Dahle, Trygve Helgaker

*Kontaktforfatter for dette arbejde

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications.

OriginalsprogEngelsk
TidsskriftJournal of Chemical Physics
Vol/bind108
Udgave nummer19
Sider (fra-til)7973-7979
Antal sider7
ISSN0021-9606
StatusUdgivet - 15. maj 1998

Fingeraftryk

Screening
screening
Optical properties
optical properties
Molecules
matrices
self consistent fields
molecules
Atoms
atoms

Citer dette

Ruud, K., Jonsson, D., Norman, P., Ågren, H., Saue, T., Jensen, H. J. A., ... Helgaker, T. (1998). Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules. Journal of Chemical Physics, 108(19), 7973-7979.
Ruud, Kenneth ; Jonsson, Dan ; Norman, Patrick ; Ågren, Hans ; Saue, Trond ; Jensen, Hans Jørgen Aa ; Dahle, Pål ; Helgaker, Trygve. / Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules. I: Journal of Chemical Physics. 1998 ; Bind 108, Nr. 19. s. 7973-7979.
@article{9b165ddcc1a04239ba3de290ddd8195f,
title = "Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules",
abstract = "We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications.",
author = "Kenneth Ruud and Dan Jonsson and Patrick Norman and Hans {\AA}gren and Trond Saue and Jensen, {Hans J{\o}rgen Aa} and P{\aa}l Dahle and Trygve Helgaker",
year = "1998",
month = "5",
day = "15",
language = "English",
volume = "108",
pages = "7973--7979",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "19",

}

Ruud, K, Jonsson, D, Norman, P, Ågren, H, Saue, T, Jensen, HJA, Dahle, P & Helgaker, T 1998, 'Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules', Journal of Chemical Physics, bind 108, nr. 19, s. 7973-7979.

Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules. / Ruud, Kenneth; Jonsson, Dan; Norman, Patrick; Ågren, Hans; Saue, Trond; Jensen, Hans Jørgen Aa; Dahle, Pål; Helgaker, Trygve.

I: Journal of Chemical Physics, Bind 108, Nr. 19, 15.05.1998, s. 7973-7979.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules

AU - Ruud, Kenneth

AU - Jonsson, Dan

AU - Norman, Patrick

AU - Ågren, Hans

AU - Saue, Trond

AU - Jensen, Hans Jørgen Aa

AU - Dahle, Pål

AU - Helgaker, Trygve

PY - 1998/5/15

Y1 - 1998/5/15

N2 - We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications.

AB - We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications.

UR - http://www.scopus.com/inward/record.url?scp=0000434435&partnerID=8YFLogxK

M3 - Journal article

AN - SCOPUS:0000434435

VL - 108

SP - 7973

EP - 7979

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 19

ER -