XMHFL: Software for calculating excited and ionized states of molecules by X-ray | Zendy

Anton Kasprzhitskii | Zendy; Georgy Lazorenko | Zendy; V. A. Yavna | Zendy

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XMHFL: Software for calculating excited and ionized states of molecules by X-ray

Author(s) -

Anton Kasprzhitskii,

Georgy Lazorenko,

V. A. Yavna

Publication year - 2020

Publication title -

softwarex

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.528

H-Index - 21

ISSN - 2352-7110

DOI - 10.1016/j.softx.2020.100647

Subject(s) - excited state , ionization , computer science , modular design , software , point (geometry) , code (set theory) , computational science , characterization (materials science) , algorithm , atomic physics , computer engineering , physics , optics , mathematics , quantum mechanics , ion , programming language , geometry , set (abstract data type)

XMHFL is a computer program that implements the Single Center Expansion (SCE) method to describe ground, excited and ionized states of a molecular system with one or more vacancies. The simulation mechanism is based on a combination of the three-point difference Numerov scheme and Thomas algorithm. The modular architecture of the XMHFL solvers allows using the generated code as the basis for the development of new methods and algorithms, as well as increasing the possibilities of molecular characterization calculation for X-ray molecular spectroscopy research and training as an educational platform.

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