Projected Hamiltonian Approach to Polyatomic Systems
Projected Hamiltonian Approach to Polyatomic Systems
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Now comes the first iirpcrtart step toward self-consistency. We take the results of the central atcm and place them at the 12 neighbor sites and repeat the central atom calculation with this modified e rvir enment . This process is repeated until the central atom and its neighbors "coincide". The eigenvalue spectrum of this se If -censi s*en t "a tom-in-metal" is shewn in Figure 7, cenpared to that of the free atom.
Cne cculd, in principle, extend this into a band calculation *An unrestricted G...rand-Cancrical Hartree-Fock calculation fcr the 3 F state (d 8 configuration) .
ZFerronaqnetic couplirq (triplet pairing) of spins.
Fiqure 6. Cluster models for four-fold hole adscrnticn sit^.
the bulk, surface and -82- OO -83- Table 5. Easis set for nickel, Type exponent 1?
2 "* . 3 »4 1 C 2 s 1 . 1 C S 8 2p 12 .0478 3s U . 98 eo 3p 4.6940 3 d 6.7C55 3d 2.87 38 Us 2.07-51 a?
1.1389 tfixed sirqle- ard double-zeta basis cf Rcetti and dementi (1S74).
Table 6. Podel potential exponents for nickel.
What to read after Projected Hamiltonian Approach to Polyatomic Systems?
You can find similar books in the "Read Also" column, or choose other free books by Smith, Jack A. to read onlineMoreLess
To quickly assess the difficulty of the text, read a short excerpt:
Now comes the first iirpcrtart step toward self-consistency. We take the results of the central atcm and place them at the 12 neighbor sites and repeat the central atom calculation with this modified e rvir enment . This process is repeated until the central atom and its neighbors "coincide". The eigenvalue spectrum of this se If -censi s*en t "a tom-in-metal" is shewn in Figure 7, cenpared to that of the free atom.
Cne cculd, in principle, extend this into a band calculation *An unrestricted G...rand-Cancrical Hartree-Fock calculation fcr the 3 F state (d 8 configuration) .
ZFerronaqnetic couplirq (triplet pairing) of spins.
Fiqure 6. Cluster models for four-fold hole adscrnticn sit^.
the bulk, surface and -82- OO -83- Table 5. Easis set for nickel, Type exponent 1?
2 "* . 3 »4 1 C 2 s 1 . 1 C S 8 2p 12 .0478 3s U . 98 eo 3p 4.6940 3 d 6.7C55 3d 2.87 38 Us 2.07-51 a?
1.1389 tfixed sirqle- ard double-zeta basis cf Rcetti and dementi (1S74).
Table 6. Podel potential exponents for nickel.
What to read after Projected Hamiltonian Approach to Polyatomic Systems?
You can find similar books in the "Read Also" column, or choose other free books by Smith, Jack A. to read onlineMoreLess
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