Algebraic-diagrammatic construction propagator approach to molecular response properties

Trofimov, A. B.; Krivdina, I.L.; Weller, J.; Schirmer, J.

doi:10.1016/j.chemphys.2006.07.015

Cited by 81 publications

(87 citation statements)

References 69 publications

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“…[20] The second-and third-order algebraic-diagrammatic construction (ADC) approach, a Green's function one-electron propagator technique, has been applied in recent years to different cases. [21] Methods based on Green's function belong to the same hierarchy of approaches, although they are typically expressed in the energy-dependent formalism, which can be transformed to the time-dependent propagator formalism by using a Fourier transform. One-particle many-body Green's functions methods are basically employed to compute ionization potentials and electron affinities.…”

Section: Propagator Approachesmentioning

confidence: 99%

Progress and Challenges in the Calculation of Electronic Excited States

2011

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A detailed understanding of the properties of electronic excited states and the reaction mechanisms that molecules undergo after light irradiation is a fundamental ingredient for following light-driven natural processes and for designing novel photonic materials. The aim of this review is to present an overview of the ab initio quantum chemical and time-dependent density functional theory methods that can be used to model spectroscopy and photochemistry in molecular systems. The applicability and limitations of the different methods as well as the main frontiers are discussed. To illustrate the progress achieved by excited-state chemistry in the recent years as well as the main challenges facing computational chemistry, three main applications that reflect the authors' experience are addressed: the UV/Vis spectroscopy of organic molecules, the assignment of absorption and emission bands of organometallic complexes, and finally, the obtainment of non-adiabatic photoinduced pathways mediated by conical intersections. In the latter case, special emphasis is put on the photochemistry of DNA. These applications show that the description of electronically excited states is a rewarding but challenging area of research.

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Section: Propagator Approachesmentioning

confidence: 99%

Progress and Challenges in the Calculation of Electronic Excited States

2011

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“…Excitations within the valence band were described in a simple one-particle scheme, neglecting the influence of the hole on an excited particle. More sophisticated methods exist for treating electron correlation, including the Bethe-Salpeter, 44 algebraic diagrammatic construction, 45 CI, and coupled-cluster methods 46 for calculating excited valence eigenstates. Many improvements in the level of theory used to treat nuclear motion, electron correlation in excited states, and the core-hole/valence coupling will be needed to accurately simulate core-excited nuclear and electronic dynamics.…”

Section: Discussionmentioning

confidence: 99%

Simulation and visualization of attosecond stimulated x-ray Raman spectroscopy signals in trans-N-methylacetamide at the nitrogen and oxygen K-edges

Healion

Wang

Mukamel

2011

The Journal of Chemical Physics

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The stimulated Raman component of the pump-probe spectrum of trans-N-methylacetamide obtained in response to two soft x-ray pulses is calculated by treating the core excitations at the Hartree-Fock static-exchange level. The signal reveals the dynamics of valence-electron wave packets prepared and detected in the vicinity of a selected atom (either nitrogen or oxygen). The evolving electronic charge density as well as electronic coherence of the doorway and the window created by the two pulses are visualized using a time-dependent basis set of natural orbitals, which reveals that the wave packets consist of several entangled valence particle-hole pairs.

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“…Popular response methods for excited-state calculations are time-dependent HF (TDHF) theory and the random phase approximation (RPA), with the latter providing results of similar quality as CIS [50]. A perturbative expansion [137] can be applied to the polarization propagator using the algebraic diagrammatic construction (ADC) [138]. Expansion up to second and third order leads to the ADC(2) and ADC(3) methods, respectively.…”

Section: Polarization Propagator Methodsmentioning

confidence: 99%

Computational Modeling of Photoexcitation in DNA Single and Double Strands

Lü

Lan

Thiel

2014

Topics in Current Chemistry

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The photoexcitation of DNA strands triggers extremely complex photoinduced processes, which cannot be understood solely on the basis of the behavior of the nucleobase building blocks. Decisive factors in DNA oligomers and polymers include collective electronic effects, excitonic coupling, hydrogen-bonding interactions, local steric hindrance, charge transfer, and environmental and solvent effects. This chapter surveys recent theoretical and computational efforts to model real-world excited-state DNA strands using a variety of established and emerging theoretical methods. One central issue is the role of localized vs delocalized excitations and the extent to which they determine the nature and the temporal evolution of the initial photoexcitation in DNA strands.

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Algebraic-diagrammatic construction propagator approach to molecular response properties

Cited by 81 publications

References 69 publications

Progress and Challenges in the Calculation of Electronic Excited States

Progress and Challenges in the Calculation of Electronic Excited States

Simulation and visualization of attosecond stimulated x-ray Raman spectroscopy signals in trans-N-methylacetamide at the nitrogen and oxygen K-edges

Computational Modeling of Photoexcitation in DNA Single and Double Strands

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