Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method

Seidler, Peter; Hansen, Mikkel Bo; Győrffy, Werner; Toffoli, Daniele; Christiansen, Ove

doi:10.1063/1.3391180

Cited by 28 publications

(26 citation statements)

References 63 publications

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“…The use of the iterative, asymmetric, Lanczos algorithm to compute the damped linear response function parallels developments made for the case of molecular vibrational states [28,30], where the density of states in the spectral region of interest is high. The challenge here is similar: We must accurately determine the key contributor to absorption among, in principle, very many other states.…”

Section: Methodsmentioning

confidence: 99%

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

et al. 2012

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, Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules, 2012, Physical Review A. Atomic, Molecular, and Optical Physics, (85) Based on an asymmetric Lanczos-chain subspace algorithm, damped coupled cluster linear response functions have been implemented for the hierarchy of coupled cluster (CC) models including CC with single excitations (CCS), CC2, CC with single and double excitations (CCSD), and CCSD with noniterative triple corrected excitation energies CCSDR(3). This work is a first step toward the extension of these theoretical electronic structure methods of well-established high accuracy in UV-vis absorption spectroscopies to applications concerned with x-ray radiation. From the imaginary part of the linear response function, the near K-edge x-ray absorption spectra of neon, water, and carbon monoxide are determined and compared with experiment. Results at the CCSD level show relative peak intensities in good agreement with experiment with discrepancies in transition energies due to incomplete treatment of electronic relaxation and correlation that amount to 1-2 eV. With inclusion of triple excitations, errors in energetics are less than 0.9 eV and thereby capturing 90%, 95%, and 98% of the relaxation-correlation energies for C, O, and Ne, respectively.

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Section: Methodsmentioning

confidence: 99%

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

et al. 2012

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“…27 Contrary to conventional approaches, this method avoids the resolution of individual states, and is thus well suited for large systems with large basis sets. The Lanczos technique has also been adopted in vibrational structure theory due to the high density of states 28 and in damped coupled cluster electronic response theory. 26 Briefly, in TDDFPT the electron dynamics is described using TD Kohn-Sham (KS) equations for the occupied (valence) orbitals as,…”

Section: Methodsmentioning

confidence: 99%

Spectroscopic signatures of topological and diatom-vacancy defects in single-walled carbon nanotubes

Saidi

Norman

2014

Phys. Chem. Chem. Phys.

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The optical properties, including UV-vis spectra and resonance Raman profiles, of pristine and defected single-walled carbon nanotubes (SWCNTs) are computed using state-of-the-art time-dependent density functional theory (TDDFT) as implemented using the Liouville-Lanczos approach to linear-response TDDFT. The CNT defects were of the form of Stone-Wales and diatom-vacancies. Our results are in very good agreement with experimental results where defects were introduced into a part of defect-free CNTs.In particular, we show that the first and second p-p* excitation energies are barely shifted due to the defects and associated with a relatively small reduction in the maxima of the absorption bands. In contrast, the resonance Raman spectra show close to an order of magnitude reduction in intensities, offering a means to distinguish between pristine and defected SWCNTs even at low defect concentrations.

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“…[42][43][44] Damped response theory has also been applied in the context of calculating vibrational spectra. [45][46][47] In this paper we use the damped response theory formalism presented in Ref. 8 to calculate two-photon absorption (TPA) spectra.…”

Section: Introductionmentioning

confidence: 99%

Damped response theory description of two-photon absorption

Kristensen

Kauczor

Thorvaldsen

et al. 2011

The Journal of Chemical Physics

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Damped response theory is applied to the calculation of two-photon absorption (TPA) spectra, which are determined directly, at each frequency, from a modified damped cubic response function. The TPA spectrum may therefore be evaluated for selected frequency ranges, making the damped TPA approach attractive for calculations on large molecules with a high density of states, where the calculation of TPA using standard theory is more problematic. Damped response theory can also be applied to the case of intermediate state resonances, where the standard TPA expression is divergent. Both exact damped response theory and its application within density functional theory are discussed. The latter is implemented using an atomic-orbital based density matrix formulation, which makes the approach especially suitable for studies on large systems. A test preliminary study is presented for the TPA spectrum of R-(+)-1,1 -bi(2-naphtol).

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Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method

Cited by 28 publications

References 63 publications

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

Spectroscopic signatures of topological and diatom-vacancy defects in single-walled carbon nanotubes

Damped response theory description of two-photon absorption

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