Reintroduction of ionic structure in the self-consistent jellium model for metal clusters: Pseudopotential perturbation theory

1994 ◽  
Vol 50 (15) ◽  
pp. 11079-11087 ◽  
Author(s):  
W.-D. Schöne ◽  
W. Ekardt ◽  
J. M. Pacheco
Keyword(s):  
Perturbation Theory ◽  
Metal Clusters ◽  
The Self ◽  
Ionic Structure ◽  
Jellium Model ◽  
Self Consistent

REINTRODUCING THE IONIC STRUCTURE IN THE JELLIUM MODEL FOR METAL CLUSTERS: PSEUDOPOTENTIAL PERTURBATION THEORY

1996 ◽  
Vol 03 (01) ◽  
pp. 313-316
Author(s):  
J.M. PACHECO ◽  
W. EKARDT ◽  
W.D. SCHÖNE
Keyword(s):  
Perturbation Theory ◽  
Ab Initio ◽  
Metal Clusters ◽  
Structure Optimization ◽  
Optical Response ◽  
Substantial Improvement ◽  
Second Order ◽  
Ionic Structure ◽  
Jellium Model ◽  
Sodium Clusters

Ionic structure effects in small sodium clusters are studied via second-order pseudopotential perturbation theory. It is found that this formulation not only leads to the same ionic structures found via ab-initio Car–Parrinello structure optimization, but also to a substantial improvement in the overall description of the optical response of the clusters.

Scalar diffusion in simulated helical turbulence with molecular diffusivity

1984 ◽  
Vol 138 ◽  
pp. 75-91 ◽  
Author(s):  
I. T. Drummond ◽  
S. Duane ◽  
R. R. Horgan
Keyword(s):  
Perturbation Theory ◽  
Effective Diffusivity ◽  
The Self ◽  
Molecular Diffusivity ◽  
Simulation Techniques ◽  
Helical Turbulence ◽  
Wide Range ◽  
Self Consistent ◽  
Scalar Diffusion ◽  
Range Of Values

We extend the simulation techniques of Kraichnan (1970, 1976) to study the effective diffusivity of a scalar field in a turbulent fluid. In our model we have introduced an adjustable helicity parameter and a technique for simulating molecular diffusivity. The results show that for non-helical turbulence the self-consistent perturbation theory of Phythian & Curtis (1978) gives excellent values for the effective diffusivity over a wide range of values for both the molecular diffusivity and the parameters describing the turbulence.This ceases to be the case immediately the helicity is given a non-zero value. Wide departures are observed between the theoretical calculation and the simulation. Our conclusion is that non-perturbative effects are very important in the presence of helicity.

Molecular-orbital studies of transition- and noble-metal clusters by the self-consistent-field-Xαscattered-wave method

1976 ◽  
Vol 13 (4) ◽  
pp. 1396-1415 ◽  
Author(s):  
R. P. Messmer ◽  
S. K. Knudson ◽  
K. H. Johnson ◽  
J. B. Diamond ◽  
C. Y. Yang
Keyword(s):  
Molecular Orbital ◽  
Noble Metal ◽  
Metal Clusters ◽  
The Self ◽  
Wave Method ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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