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Pair potentials for simple metallic systems: Beyond linear response
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DOI：10.1103/PhysRevB.81.224113.png)
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The formalism of electron response theory is extended to second order in a perturbing pseudopotential, and the consequences for effective ionic pair potentials of simple metals under standard conditions are then examined. Inclusion of second-order response terms in the pair potentials leads to the potential minima for sodium, magnesium, aluminum, and metallic silicon being located quite close to the experimental nearest-neighbor distances in the respective crystalline solids. Second-order effects are found to become increasingly important with higher valence. As a test case, it is also found that, for an assumed metallic form of hydrogen, inclusion of second-order response terms is insufficient to reproduce the experimental intramolecular distance under standard conditions: higher-order response terms are necessary to obtain the correct (Heitler-London-type) result. For any element treatable by response methods, the results further show that neglect of even one of the second-order response terms may significantly impact the determination of the pair potential.
Keyword:
CORRELATION-ENERGY
COHESIVE ENERGY
ELECTRON
PHASE
SI
SODIUM
FORCES
MODEL
STATE
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3.7
论文数:
15.4W
被引数:
41.0W
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