The hybrid anti-symmetrized coupled channels method (haCC) for the tRecX code

Chundayil, Hareesh; Majety, Vinay P. und Scrinz, Armin (2024): The hybrid anti-symmetrized coupled channels method (haCC) for the tRecX code. In: Computer Physics Communications, Bd. 303, 109279

Abstract

We present a new implementation of the hybrid antisymmetrized Coupled Channels (haCC) method in the framework of the tRecX (Scrinzi, 2022 [6]). The method represents atomic and molecular multi-electron functions by combining CI functions, Gaussian molecular orbitals, and a numerical single-electron basis. It is suitable for describing high harmonic generation and the strong-field dynamics of ionization. Fully differential photoemission spectra are computed by the tSurff method. The theoretical background of haCC is outlined and key improvements compared to its original formulation are highlighted. We discuss control of over-completeness resulting from the joint use of the numerical basis and Gaussian molecular orbitals by pseudo-inverses based on the Woodbury formula. Further new features of this tRecX release are the iSurff method, new input features, and the AMOS gateway interface. The mapping of haCC into the tRecX framework for solving the time-dependent Schrödinger equation is shown. Use, performance, and accuracy of haCC are discussed on the examples of high-harmonic generation and strong-field photo-emission by short laser pulses impinging on the Helium atom and on the linear molecules and CO.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Physik > Theoretische Physik
• Themengebiete: 500 Naturwissenschaften und Mathematik > 530 Physik
• ISSN: 00104655
• Sprache: Englisch