Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules

Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules

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Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. Th...