Abstract
Quantum chemistry is one of the areas in natural sciences that is most closely related to the development of computers. The several methods to approximately solve the basic equations describing the electronic structure of atoms, molecules and solids (e.g. the Schrödinger equation), all have in common the large amount of computational expense. For ab-initio methods, that is for methods that do not use parameters fitted to experimental data, this expense is proportional to about n 3 (density functionals), n 4 (Hartree-Fock) or even n 5 (configuration interaction (CI)), where n is a quantity related to the accuracy of the calculation and to the size of the problem treated. Looking at this n dependency we understand, why very powerful computers are necessary to envisage reasonable problems.
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© 1990 Plenum Press, New York
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Wedig, U., Burkhardt, A., von Schnering, H.G. (1990). The Use of Transputers in Quantum Chemistry. In: Devreese, J.T., Van Camp, P.E. (eds) Scientific Computing on Supercomputers II. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-0659-7_6
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DOI: https://doi.org/10.1007/978-1-4613-0659-7_6
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