Advanced Application user interfaces for time-dependent Recursive indeXing (tRecX) Code: from Design to Production Deployment
Sudhakar V. Pamidighantam, Dinuka De Silva, Marcus A. Christie, Barry I. Schneider, Armin Scrinzi, Simran Mhatre · Practice and Experience in Advanced Research Computing · 2023
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 time-dependent surface-flux (tSURFF) method for computing photo-electron 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.