Advanced Application user interfaces for time-dependent Recursive indeXing (tRecX) Code: from Design to Production Deployment

Published

September 10, 2023

Author(s)

Barry I. Schneider

Abstract

The study of strong field interaction of lasers with atoms and molecules leading to phenomena such as photoionization and higher harmonic generation requires a careful mathematical treatment of complex atomic physics in order to solve the time-dependent Schrodinger equation (TDSE). One efficient approach to address the solution of the TDSE for multielectron systems is to combine 'infinite range exterior complex scaling' (IrECS) with the timedependent surface-flux (tSURFF) method for computing photoelectron spectra from atoms and molecules. The tRecX software suite implements this combination via a parallelized C++ code, now available on the Atomic, Molecular, and Optical Sciences (AMOS) gateway, using resources hosted by the NSF ACCESS program. The tRecX application has a complex module hierarchy and can require numerous options to set up strong field interaction simulations. Both novices and experts can benefit from a well-organized input editing framework. This work describes a graphical user interface for tRecX software based on the SGCI/SciGaP sponsored design activity, implemented via a Django web application deployed by the AMOS Gateway.

Proceedings Title

Conference: PEARC '23: Practice and Experience in Advanced Research Computing

Conference Dates

July 23-27, 2023

Conference Location

Portland, OR, US

Conference Title

PEARC 23

Pub Type

Conferences

Keywords

GUI interface science gateway

Citation

Schneider, B. (2023), Advanced Application user interfaces for time-dependent Recursive indeXing (tRecX) Code: from Design to Production Deployment, Conference: PEARC '23: Practice and Experience in Advanced Research Computing , Portland, OR, US (Accessed April 28, 2024)