Special issue in honor of Eberhard K.U. Gross for his 65th birthday

Marques, Miguel A. L.; Nogueira, Fernando; Rubio, Ángel; Ullrich, Carsten A.

doi:10.1140/epjb/e2018-90506-9

Cited by 3 publications

(5 citation statements)

References 117 publications

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“…Linear response time-dependent density functional theory (TD-DFT) 18 revolutionized computational coordination chemistry of excited state properties after decades of investigation based on configuration interaction (CI) 19 and multi-configuration selfconsistent fied (MC-SCF) 20 derived approaches in an intent to model with more or less success the absorption spectra of simple transition metal complexes, struggling with appropriate "active" MO's (molecular orbitals) and electrons. Pioneering comparative studies put in evidence a curiously good agreement between complete active space (CASSCF) 21 / CAS-Perturbation theory 2 nd order (CASPT2) 22 and TD-DFT results for Ru(II) complexes provided that TD-DFT includes solvent correction.…”

Section: Methodsmentioning

confidence: 99%

Ultrafast processes: coordination chemistry and quantum theory

Daniel

2021

Phys. Chem. Chem. Phys.

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Section: Methodsmentioning

confidence: 99%

Ultrafast processes: coordination chemistry and quantum theory

Daniel

2021

Phys. Chem. Chem. Phys.

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“…Our basic tool to describe electron dynamics is Time-Dependent Density-Functional Theory (TDDFT) [37][38][39].…”

Section: Realistic Tddft Simulationsmentioning

confidence: 99%

“…The seemingly generic feature of these oscillations nevertheless raises the question of how much specific properties of a given system can be practically extracted [36]. We recently revisited this question combining a simple analytical model with realistic Time-Dependent Density Functional Theory (TDDFT) [37][38][39] calculations of atoms, clusters and molecules in order to disentangle generic properties of the laser-electron dynamics from system's specific properties [40]. This analysis allowed to understand in a simple manner the basic oscillatory pattern observed experimentally.…”

Section: Introductionmentioning

confidence: 99%

“…We shall consider for our study two different kinds of systems: Na + 9 as a strongly polarizable metal cluster and C 2 H 2 for a simple organic molecule. We use Time-Dependent Density Functional Theory (TDDFT) [37][38][39] to describe the electronic dynamics of the cluster or molecule [19,22,38]. For an introductory exploration, we shall also briefly refer to a simple schematic 2-level model recently introduced to analyze IR pump/XUV probe setups [40].…”

Section: Introductionmentioning

confidence: 99%

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Probing electron dynamics by IR+XUV pulses

Reinhard

Suraud

2020

Eur. Phys. J. D

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By recording observables of electron emission we analyze the response of small metal clusters and organic molecules to a pump probe setup using an IR fs laser pulse as pump followed by an attosecond XUV pulse as probe. As tool for the study, we use Time Dependent Density Functional Theory (TDDFT) in real time complemented by a simple 2-level model for principle effects. As observables, we consider total ionization, average kinetic energy from Photo Electron Spectra (PES) and anisotropy parameters from Photo-electron Angular Distributions (PAD). We show that these signals can provide a map of the system's dynamical properties. The connection is especially simple for metal clusters in which the response is dominated by the Mie surface plasmon. The case of organic molecules is more involved due to the considerable spectral fragmentation of the underlying dipole response. But at least the dipole anisotropy from PAD provides a clean and robust signal which can be directly associated to system's properties even reproducing non-linear effects such as the change of spectra with excitation strength.

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“…The computation of excited state properties is a very active field in the molecular and materials sciences. − The importance of such calculations is accentuated by the wide range of technological applications that are derived from a deeper understanding of excited state properties, as well as the fundamental physics and chemistry that can be learned from the development of methods to compute them. In molecular systems, time-dependent density functional theory − (TDDFT) or wave function-based methods, such as time-dependent Hartree–Fock − (TDHF) and coupled cluster within the equation of motion formalism (EOM-CC), , are commonly used to compute excited state energies. However, it is challenging to find a balance between accuracy and efficiency.…”

Section: Introductionmentioning

confidence: 99%

Stochastic Real-Time Second-Order Green’s Function Theory for Neutral Excitations in Molecules and Nanostructures

Mejía

Yin

Reichman

et al. 2023

J. Chem. Theory Comput.

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We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of O(N e 3 ), where N e is the number of electrons. The cubic scaling is achieved by adopting the stochastic resolution of the identity to decouple the 4index electron repulsion integrals. To improve the time propagation and the spectral resolution, we adopt the dynamic mode decomposition technique and assess the accuracy and efficiency of the combined approach for a chain of hydrogen dimer molecules of different lengths. We find that the stochastic implementation accurately reproduces the deterministic results for the electronic dynamics and excitation energies. Furthermore, we provide a detailed analysis of the statistical errors, bias, and long-time extrapolation. Overall, the approach offers an efficient route to investigate excited states in extended systems with open or closed boundary conditions.

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Special issue in honor of Eberhard K.U. Gross for his 65th birthday

Cited by 3 publications

References 117 publications

Ultrafast processes: coordination chemistry and quantum theory

Ultrafast processes: coordination chemistry and quantum theory

Probing electron dynamics by IR+XUV pulses

Stochastic Real-Time Second-Order Green’s Function Theory for Neutral Excitations in Molecules and Nanostructures

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