The DOI matches its Crossref record; 43 of the 43 references it cites were found in a registry or an index.
Density-functional theory of linear and nonlinear time-dependent molecular properties
Abstract
We present density-functional theory for linear and nonlinear response functions using an explicit exponential parametrization of the density operator. The response functions are derived using two alternative variation principles, namely, the Ehrenfest principle and the quasienergy principle, giving different but numerically equivalent formulas. We present, for the first time, calculations of dynamical hyperpolarizabilities for hybrid functionals including exchange-correlation functionals at the general gradient-approximation level and fractional exact Hartree–Fock exchange. Sample calculations are presented of the first hyperpolarizability of the para-nitroaniline molecule and of a porphyrin derived push–pull molecule, showing good agreement with available experimental data.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
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Density-functional exchange-energy approximation with correct asymptotic behavior
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The Dalton quantum chemistry program system
Aidas, K., Angeli, C., Bak, K. L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., et al. (2014) · WIREs Computational Molecular Science · doi:10.1002/wcms.1172 · Cited by 1,504
Self-citationEnhanced Two‐Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments
Terenziani, F., Katan, C., Badaeva, E., Tretiak, S., & Blanchard‐Desce, M. (2008) · Advanced Materials · doi:10.1002/adma.200800402 · Cited by 583
Metadata
- Authors
- Sałek, P., Vahtras, O., Helgaker, T., & Ågren, H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2002-12-01
- Volume
- 117
- Issue
- 21
- Pages
- 9630-9645
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1984694436
- Cited by
- 388
- References
- 43
- FWCI
- 12.45
- Type
- journal article
- Language
- en
- Open access
- closed
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