Periodic Reporting for period 1 - Imaging-XChem (Imaging-XChem: A computational package for ultrafast electronic control in chemistry)
Berichtszeitraum: 2017-11-01 bis 2019-04-30
XChem is a software package able to provide a full quantum mechanical description of molecular ionization in the time domain, by including both electronic and nuclear degrees of freedom, mainly developed at Universidad Autónoma de Madrid under an ERC AdG project (XCHEM, GA 290853).Within this proof of concept project, we have developed an improved version of XChem ready for beta testing distribution and user validation, defined a product roadmap and a dissemination plan, and identified a suitable business model that may ensure its future sustainability.
The potential of the XChem software relies on the importance that understanding ultra-fast electronic phenomena have in many areas of physics and chemistry, e.g. to elucidate the mechanisms of photovoltaic conversion or molecular damage induced by radiation, among many others.
XChem addresses the description of these processes with an innovative approach, which combines the standard methods of quantum chemistry with scattering theory to describe ionization when electronic correlation plays an important role. Correlation is a key factor in all the examples mentioned above. XChem is able to efficiently deal with it by treating all the electrons of the system at the same level of theory and accuracy as the so-called multiconfigurational methods.
We are now in the position to distribute XChem as an open source code, achieved by removing most of the dependencies on external commercial packages and producing case-uses, documentation and training materials, and establishing key liaisons with potential partners with experience in commercialization of software for scientific simulations.
The potential of the XChem software relies on the importance that understanding ultra-fast electronic phenomena have in many areas of physics and chemistry, e.g. to elucidate the mechanisms of photovoltaic conversion or molecular damage induced by radiation, among many others.
XChem addresses the description of these processes with an innovative approach, which combines the standard methods of quantum chemistry with scattering theory to describe ionization when electronic correlation plays an important role. Correlation is a key factor in all the examples mentioned above. XChem is able to efficiently deal with it by treating all the electrons of the system at the same level of theory and accuracy as the so-called multiconfigurational methods.
We are now in the position to distribute XChem as an open source code, achieved by removing most of the dependencies on external commercial packages and producing case-uses, documentation and training materials, and establishing key liaisons with potential partners with experience in commercialization of software for scientific simulations.