Coupling the real-time description of the ultrafast electron dynamics in strong laser fields with quantum chemistry techniques still represents an open challenge for theoreticians. In this work, high-harmonic generation (HHG) spectrum of the argon atom has been computed by means of the time-dependent configuration with singly excited configurations approach (TDCIS), using Gaussian basis sets. We show that adding a number of continuum-optimal Gaussian functions to basis sets routinely used in quantum chemistry calculations provides the expected position of the intensity minimum in the HHG spectrum, for a given selection of laser intensities and ionisation parameters. Advantages and weaknesses of the proposed computational strategy are discussed. We give evidence here that Gaussian-based TDCIS simulations are accurate enough to correctly reproduce the features of ultrafast and highly nonlinear optical processes, as HHG.

Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets

Coccia E.
;
2019-01-01

Abstract

Coupling the real-time description of the ultrafast electron dynamics in strong laser fields with quantum chemistry techniques still represents an open challenge for theoreticians. In this work, high-harmonic generation (HHG) spectrum of the argon atom has been computed by means of the time-dependent configuration with singly excited configurations approach (TDCIS), using Gaussian basis sets. We show that adding a number of continuum-optimal Gaussian functions to basis sets routinely used in quantum chemistry calculations provides the expected position of the intensity minimum in the HHG spectrum, for a given selection of laser intensities and ionisation parameters. Advantages and weaknesses of the proposed computational strategy are discussed. We give evidence here that Gaussian-based TDCIS simulations are accurate enough to correctly reproduce the features of ultrafast and highly nonlinear optical processes, as HHG.
2019
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https://link.springer.com/article/10.1007/s00214-019-2486-2
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11368/2951618
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