Electronic-Structure Studies of Solids. II. "Exact" Hartree-Fock Calculations for Cubic Atomic-Hydrogen Crystals
作者： Frank E. Harris , Lalit Kumar , Hendrik J. Monkhorst
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摘要: A comprehensive description is given of rigorous Hartree-Fock calculations for cubic atomic-hydrogen crystals. All energy and overlap integrals are reduced to reciprocal-lattice sums. The exchange effects treated exactly. Bloch functions Fermi surfaces optimized. near-Hartree-Fock results indicate essentially spherical strong atomic-orbital behavior the functions. energetic effect associated with atomlike inhomogeneities about 15%. Good agreement found between Kohn-Sham Slater local-exchange potentials deduced from our results.
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sci-hub.se 参考文章(15)
Frank E. Harris, Hendrik J. Monkhorst, Complete Calculations of the Electronic Energies of Solids Physical Review Letters. ,vol. 23, pp. 1026- 1030 ,(1969) , 10.1103/PHYSREVLETT.23.1026
Frank E. Harris, Hendrik J. Monkhorst, Electronic-Structure Studies of Solids. I. Fourier Representation Method for Madelung Sums Physical Review B. ,vol. 2, pp. 4400- 4405 ,(1970) , 10.1103/PHYSREVB.2.4400
Frank E. Harris, Hendrick J. Monkhorst, ‘Exact’ Hartree-Fock calculations for atomic-hydrogen crystal Solid State Communications. ,vol. 9, pp. 1449- 1453 ,(1971) , 10.1016/0038-1098(71)90154-2
R. A. Bonham, J. L. Peacher, H. L. Cox, On the Calculation of Multicenter Two‐Electron Repulsion Integrals Involving Slater Functions Journal of Chemical Physics. ,vol. 40, pp. 3083- 3086 ,(1964) , 10.1063/1.1724953
Hendrik J. Monkhorst, Frank E. Harris, Accurate calculation of Fourier transform of two-center Slater orbital products† International Journal of Quantum Chemistry. ,vol. 6, pp. 601- 607 ,(1972) , 10.1002/QUA.560060402
E. Wigner, H. B. Huntington, On the Possibility of a Metallic Modification of Hydrogen The Journal of Chemical Physics. ,vol. 3, pp. 764- 770 ,(1935) , 10.1063/1.1749590
R. Kronig, J. De Boer, J. Korringa, On the internal constitution of the earth Physica D: Nonlinear Phenomena. ,vol. 12, pp. 245- 256 ,(1946) , 10.1016/S0031-8914(46)80065-X
N. W. Ashcroft, METALLIC HYDROGEN: A HIGH-TEMPERATURE SUPERCONDUCTOR. Physical Review Letters. ,vol. 21, pp. 1748- 1749 ,(1968) , 10.1103/PHYSREVLETT.21.1748
F. E. HARRIS, L. KUMAR, H. J. MONKHORST, THE EXACT HARTREE-FOCK PROBLEM FOR LITHIUM CRYSTALS : A PRELIMINARY REPORT Le Journal De Physique Colloques. ,vol. 33, ,(1972) , 10.1051/JPHYSCOL:1972314
J. C. Slater, A Simplification of the Hartree-Fock Method Physical Review. ,vol. 81, pp. 385- 390 ,(1951) , 10.1103/PHYSREV.81.385