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Numerical methods every atomic and molecular theorist should know



Barry I. Schneider, Heman Gharibnejad


This review article discusses a few theoretical and numerical approaches that have been successfully used to treat electron scattering and photoionization of atoms and molecules and the interaction of those systems with intense, short-pulse electromagnetic fields. Our goal is to inform the reader about the similarities and differences of these methods and to comment on the numerical techniques used to solve the relevant equations. We hope this will provide the reader with a strong foundation in using these ideas in their own research and, hopefully, to build on them and to develop even more powerful methods in the future. The choice of material reflects the background and bias of the authors and we apologize in advance to others for any egregious omissions. We have tried to include as many of the important original references as possible. In most cases, the reader can go to the appropriate review paper or book to find what we have missed.
Nature Reviews Physics


R-matrix, Closed Coupling, TDSE, Kohn Variational Method


Schneider, B. and Gharibnejad, H. (2019), Numerical methods every atomic and molecular theorist should know, Nature Reviews Physics, [online],, (Accessed June 23, 2024)


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Created December 15, 2019, Updated October 12, 2021