Gaussian Quadrature Xα Method for Self-Consistent Hartree-Fock-Slater Equation.I.Application to the Total Energy Calculation of Diatomic Molecule
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概要
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In order to improve the accuracy for the Diophantine integration scheme inthe discrete variational Xa method, which makes orbital calculations with nonmuffin-tin potential for large systems, it is proposed to use Gaussian quadrature(GQ) for integrating the Hamiltonian and overlap matrix elements. The valuesfor these quantities show very good convergence with a relatively small numberof sampling points. The total energy calculations as well as orbital energy calcu-Nations are carried out for diatomic CO and C. molecules. The calculated dis-sociation energies reasonably agree with experimental data. Equilibrium bonddistances, however, are somewhat larger than the experimental value. The presentmethod has been applied to diatomic Fe0 molecule. 'the bond distance and bondenergy for this molecule are discussed.
- 社団法人日本物理学会の論文
- 1982-12-15
著者
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ADACHI Hirohiko
Department of materials science and engineering, Kyoto University
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Adachi Hirohiko
Department Of Material Science And Engineering Kyoto University
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Fujima Kazumi
The Institute Of Physical And Chemical Research
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MIZUNO Junya
Japan Business Automation
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Mizuno Junya
Japan Business Automation Co. Ltd.
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FUKUSHIMA Kimichika
Research and Development Center,Toshiba Corporation
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Adachi Hirohiko
Department Of Chemistry Hyogo University Of Teacher Education
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Fukushima Kimichika
Research And Development Center Toshiba Corporation
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