Highly efficient modelling of electronic structure

Highly efficient modelling of electronic structure

Chemistry can be defined as the study of electron motion in the field of nuclei, which obeys the rules of quantum dynamics. The electronic structure of a given system of N electrons is best described by an N-electron wave function built up with one-electron wave functions (orbitals) subject to the antisymmetry principle. The major issue is that the orbitals may […]

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