XChem package compiles a set of computational tools able to provide a full quantum mechanical description of molecular ionization in the time domain by including both electronic and nuclear degrees of freedom. The used approach has provided reliable predictions and has opened the way to new applications in emerging scientific disciplines, as attochemistry, single molecule imaging, coherent attosecond control of chemical reactions, etc.
XCHEM is a solution for an all-electron ab-initio calculation of the electronic continuum of molecular systems. XCHEM combines the tools of quantum chemistry (as implemented in Molcas) and scattering theory to accurately account for electron correlation in the single-ionization continuum of atoms, small and medium-size molecules.
The validity of the XChem approach has been demonstrated, among others, by the first observation of
- The correlated motion of two electrons in helium(1)
- The ultra-fast charge migration in the amino acid phenylalanine(2)
- And the temporal built-up of the wave-particle duality in helium(3)
A detailed description of XChem potential applicability in chemistry and biology can be found in a recent review article arising from the XCHEM project.(4)