By P. O. Löwdin (auth.), M. Dupuis (eds.)
Read Online or Download Supercomputer Simulations in Chemistry: Proceedings of the Symposium on Supercomputer Simulations in Chemistry, held in Montreal August 25–27, 1985, sponsored by IBM-Kingston and IBM-Canada PDF
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Extra resources for Supercomputer Simulations in Chemistry: Proceedings of the Symposium on Supercomputer Simulations in Chemistry, held in Montreal August 25–27, 1985, sponsored by IBM-Kingston and IBM-Canada
Example text
T. in the spring of 1954 by using the concept of reduced density matrices. 42) since the wave function 'P contains all the information. 44) k where the one-electron functions Xk(X) are called the natural spin-orbitals, and the eigenvalues or "occupation numbers" n k have the general properties o< nk < 1, I nk =N . 21) of most rapid convergence, which will be referred to as the "natural expansion" of the wave function 'P. l = Tr(y -l) = 0 . 46) Some applications of this approach showed that it led to great simplifications of the wave functions.
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