Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 14, Issue 11, Pages 5846-5858Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00656
Keywords
-
Funding
- LABEXs MiChem and PlasPar [ANR-11-IDEX-0004-02]
- ERC [681285]
- [ANR-15-CE30-0001-01-CIMBAAD]
- European Research Council (ERC) [681285] Funding Source: European Research Council (ERC)
Ask authors/readers for more resources
A clear understanding of the mechanisms that control the electron dynamics in a strong laser field is still a challenge that requires interpretation by advanced theory. Development of accurate theoretical and computational methods, able to provide a precise treatment of the fundamental processes generated in the strong field regime, is therefore crucial. A central aspect is the choice of the basis for the wave function expansion. Accuracy in describing multiphoton processes is strictly related to the intrinsic properties of the basis, such as numerical convergence, computational cost, and representation of the continuum. By explicitly solving the 1D and 3D time-dependent Schriidinger equation for H-2(+) in the presence of an intense electric field, we explore the numerical performance of using a real-space grid, a B-spline basis, and a Gaussian basis (improved by optimal Gaussian functions for the continuum). We analyze the performance of the three bases for high-harmonic generation and above-threshold ionization for H-2(+). In particular, for high harmonic generation, the capability of the basis to reproduce the two-center interference and the hyper-Raman phenomena is investigated.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available