The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking.
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0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life CompoundsBenchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods.Excitation Energies of Canonical Nucleobases Computed by Multiconfigurational Perturbation Theories.Excited-state deactivation in 8-oxo-deoxyguanosine: comparison between anionic and neutral forms.On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution.Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects.Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states.The IPEA dilemma in CASPT2.Theoretical approaches for treating non-valence correlation-bound anions.Photochemistry of 1- and 2-Naphthols and Their Water Clusters: The Role of 1 ππ*(La ) Mediated Hydrogen Transfer to Carbon Atoms.The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges.A low-cost approach to electronic excitation energies based on the driven similarity renormalization group.Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes.Evaluation of the restricted virtual space approximation in the algebraic-diagrammatic construction scheme for the polarization propagator to speed-up excited-state calculations.Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT.Regular and red-shifted fluorescence of the donor-acceptor compound 5-(1H-pyrrole-1-yl)thiophenecarbonitrile (TCN) is efficiently quenched by internal modes of thiophene.Photoinduced water splitting via benzoquinone and semiquinone sensitisation.Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction.First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order.A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials.Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters.Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengthsGoing beyond the vertical approximation with time-dependent density functional theoryTuning ESIPT fluorophores into dual emitters
P2860
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P2860
The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: efficient implementation and benchmarking.
description
2014 nî lūn-bûn
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2014年の論文
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2014年学术文章
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2014年学术文章
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2014年学术文章
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2014年学术文章
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2014年学术文章
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name
The third-order algebraic diag ...... plementation and benchmarking.
@en
The third-order algebraic diagrammatic construction method
@nl
type
label
The third-order algebraic diag ...... plementation and benchmarking.
@en
The third-order algebraic diagrammatic construction method
@nl
prefLabel
The third-order algebraic diag ...... plementation and benchmarking.
@en
The third-order algebraic diagrammatic construction method
@nl
P2093
P2860
P356
P1476
The third-order algebraic diag ...... plementation and benchmarking.
@en
P2093
Andreas Dreuw
Michael Wormit
Philipp H P Harbach
P2860
P304
P356
10.1063/1.4892418
P407
P577
2014-08-01T00:00:00Z