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Supercomputer Simulations in Chemistry pp 1–48Cite as

Some Aspects on the History of Computational Quantum Chemistry in view of the Development of the Supercomputers and Large-Scale Parallel Computers

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Part of the book series: Lecture Notes in Chemistry ((LNC,volume 44))

Abstract

When Max Planck1 introduced the quantum postulate E = hv in 1900, the main purpose was to give a theoretical description of the black-body radiation in agreement with the experimental experience. When Albert Einstein2 in 1905 introduced the quantization of the electromagnetic waves according to the law E = hv, the idea was to give a theoretical explanation of the photo-electric effect. When Niels Bohr3 in 1913 developed the first model of the hydrogen atom based on the quantization of angular momenta, pa = nh/2π, the success was guaranteed by the fact that his theoretical results were in agreement with the experimental spectra. Somewhat later Sommerfeld4 introduced the three quantum numbers (n, l, m) describing the elliptical orbits, and in 1918 he could successfully explain the fine-structure of the hydrogen atom spectra by using the special theory of relativity and the fine-structure constant α = 2πe2/hc = 1/137.

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Authors and Affiliations

  1. Quantum Theory Project Departments of Chemistry and Physics, university of Florida, Gainesville, Florida, 32611, USA

    P. O. Löwdin (Professor Emeritus of Quantum Chemistry, NFCR Senior Investigator)

  2. Uppsala University, Uppsala, Sweden

    P. O. Löwdin (Professor Emeritus of Quantum Chemistry, NFCR Senior Investigator)

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  1. P. O. Löwdin
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  1. Dept. 48B MS 428, Data Systems Division, IBM Corporation, Neighborhood Road, Kingston, New York, 12401, USA

    M. Dupuis

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Löwdin, P.O. (1986). Some Aspects on the History of Computational Quantum Chemistry in view of the Development of the Supercomputers and Large-Scale Parallel Computers. In: Dupuis, M. (eds) Supercomputer Simulations in Chemistry. Lecture Notes in Chemistry, vol 44. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-51060-1_1

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