On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham

Ding, Fazhu; Liang, Wenkel; Chapman, Craig T.; Isborn, Christine M.; Li, Xiaosong

doi:10.1063/1.3655675

Cited by 49 publications

(46 citation statements)

References 69 publications

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“…and those of Han and Madsen who used grid‐based methods. Similar findings have been reported for the He atom in a low‐field regime using time‐dependent Hartree–Fock and time‐dependent Kohn–Sham with Gaussian basis sets …”

Section: Resultssupporting

confidence: 87%

Gaussian continuum basis functions for calculating high-harmonic generation spectra

Coccia

Mussard

Labeye

et al. 2016

Int. J. Quantum Chem.

104

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We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schrödinger equation. We investigate the efficiency of Gaussian functions specifically designed for the description of the continuum proposed by Kaufmann et al. [J. Phys. B 22, 2223(1989]. We assess the range of applicability of this approach by studying the hydrogen atom, i.e. the simplest atom for which "exact" calculations on a grid can be performed. We notably study the effect of increasing the basis set cardinal number, the number of diffuse basis functions, and the number of Gaussian pseudo-continuum basis functions for various laser parameters. Our results show that the latter significantly improve the description of the low-lying continuum states, and provide a satisfactory agreement with grid calculations for laser wavelengths λ0 = 800 and 1064 nm. The Kaufmann continuum functions therefore appear as a promising way of constructing Gaussian basis sets for studying molecular electron dynamics in strong laser fields using time-dependent quantum-chemistry approaches.

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Section: Resultssupporting

confidence: 87%

Gaussian continuum basis functions for calculating high-harmonic generation spectra

Coccia

Mussard

Labeye

et al. 2016

Int. J. Quantum Chem.

104

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show abstract

“…Similar relations may be derived for higher order time derivatives, such as the acceleration gauge, which have been proposed as an alternative to the dipole moment to simulate harmonic spectra in strong laser fields (see, e.g., Refs. ). Note that more general frequency‐dependent expressions for the dipole, dipole velocity, and dipole acceleration under non‐resonant conditions can be obtained as the Fourier transform of the associated time‐dependent matrix elements.…”

Section: Computational Procedures and Theorymentioning

confidence: 97%

An open‐source framework for analyzing N‐electron dynamics. I. Multideterminantal wave functions

2017

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The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear combination of N -electron wave functions. The central quantity of interest is the electronic flux density, which contains all information about the transient electronic density, the associated phase, and their temporal evolution. It is computed from the associated one-electron operator by reducing the multi-determinantal, many-electron wave packet using the Slater-Condon rules. Here, we introduce a general tool for post-processing multi-determinant configuration-interaction wave functions obtained at various levels of theory. It is tailored to extract directly the data from the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions. The procedure is implemented in the open-source Python program detCI@ORBKIT, which shares and builds upon the modular design of our recently published post-processing toolbox [J. Comput. Chem. 37 (2016) 1511]. The new procedure is applied to ultrafast charge migration processes in different molecular systems, demonstrating its broad applicability.Convergence of the N -electron dynamics with respect to the electronic structure theory level and basis set size is investigated. This provides an assessment of the robustness of qualitative and quantitative statements that can be made concerning dynamical features observed in charge migration simulations.

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“…The TD-DFT is capable to take into account proper asymptotic long-range potential as well as exploring the nonlinear response of molecular orbitals to the intense laser field and their dynamic role in formation of the MHOHG spectrum. In the earlier works, there is only a single report on the solution of TD-DFT based on basis set using the velocity gauge for the calculation of the MHOHG [17]. Despite the large literature devoted to the simulation of HHG, for calculating the dipole and dipole acceleration forms using multi-electron representation of the MHOHG with TD-DFT based on real space and real time grid basis, there is no report on MHOHG simulation using the velocity gauge.…”

Section: Introductionmentioning

confidence: 94%

Ionization dynamics of orbitals and high-harmonic generation of N 2 and CO molecules at the various XC potentials by TD-DFT

Koushki

Mohsen-Nia

Sadighi‐Bonabi

et al. 2016

Computational and Theoretical Chemistry

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On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham

Cited by 49 publications

References 69 publications

Gaussian continuum basis functions for calculating high-harmonic generation spectra

Gaussian continuum basis functions for calculating high-harmonic generation spectra

An open‐source framework for analyzing N‐electron dynamics. I. Multideterminantal wave functions

Ionization dynamics of orbitals and high-harmonic generation of N 2 and CO molecules at the various XC potentials by TD-DFT

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