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By Per-Olov Lowdin

ADVANCES IN QUANTUM CHEMISTRY VOL 1.

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II. The Accuracy of the Method, and Comparison with Other Methods We have every reason to believe that the method yields solutions of as good accuracy as desired for the assumed Schrodinger equation. Part of this reason comes from the convergence which the solution shows as the number of terms is increased. Part of it is a result of agreement of calculations by Burdick (1961, 1963) on copper with the calculations of Chodorow (1939a,b), mentioned earlier, and particularly with calculations on copper by Segall (1961b, 1962) using the Green’s function method of Kohn and Rostocker (1954), which is equivalent to the method of Korringa (1947).

1, 367. RAIMES,S. (1954). Phil. Mag. [7] 45,727. REED,W. , and MARCUS,J. A. (1962). Phys. Rev. 126, 1298. REED,W. A,, and MARCUS,J. A. (1963). Phys. Rev. 130,957. ROBERTS,B. W. (1961). Pbys. Rev. Letters 6, 453. SAFFREN, M. M. (1959). D. T. SAFFREN, M. , and SLATER,J. C. (1953). Pbys. Rev. 92, 1126. , and MARCUS,P. M. (1963). Phys. Rev. 131, 2529. SCOP,P. M. (1963). Unpublished work. SEGALL,B. (1959). J. Phys. Cbem. Solids 8, 371 and 379. SEGALL, B. (1961a). Phys. Rev. 124, 1797. SEGALL, B. (1961b).

If one wishes to compare the correlation energy with that found in isolated atoms, or in molecules, as has been discussed by Clementi (1963) and others, then one should find the energy of a determinantal function formed from energy band spin orbitals. This would be needed for a really proper calculation of the binding or cohesive energy of the crystal, of which a classic example is Lowdin’s (1947, 1956) calculation of the cohesive energy of the alkali halides, for which essentially this method was used.

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