Influence of nonlocal exchange-correlation effects on the response properties of simple metal clusters

1992 ◽  
Vol 46 (8) ◽  
pp. 4891-4898 ◽  
Author(s):  
A. Rubio ◽  
L. C. Balbás ◽  
J. A. Alonso
Keyword(s):  
Metal Clusters ◽  
Correlation Effects ◽  
Simple Metal ◽  
Response Properties ◽  
Exchange Correlation

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

scholarly journals Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers

2003 ◽  
Vol 118 (3) ◽  
pp. 1044-1053 ◽  
Author(s):  
M. van Faassen ◽  
P. L. de Boeij ◽  
R. van Leeuwen ◽  
J. A. Berger ◽  
J. G. Snijders
Keyword(s):  
Density Functional Theory ◽  
Current Density ◽  
Density Functional ◽  
Time Dependent ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

Revisiting Local Electric Fields on Close-Packed Metal Surfaces: Theory Versus Experiments

2007 ◽  
Vol 128 ◽  
pp. 219-224 ◽  
Author(s):  
P.P. Kostrobiy ◽  
Bogdan M. Markovych ◽  
Yuri Suchorski
Keyword(s):  
Electron Density ◽  
Electric Fields ◽  
Metal Surfaces ◽  
Integration Method ◽  
Functional Integration ◽  
Correlation Effects ◽  
Flat Surfaces ◽  
Exchange Correlation ◽  
Density Distributions ◽  
Theory Versus

An external electrostatic field of the order of a few tens of a volt per nanometer causes significant changes in the electron density distribution near a metal surface. Because of differing electronic distributions and varying responses of electrons to the applied field for various metals, the resulting local field distribution in the close vicinity of the surface should depend on the electronic properties of the particular metal, even for flat surfaces. Field-free and field-modified electron density distributions for different metal surfaces were calculated using the functional integration method. This approach enables the exchange-correlation effects to be correctly considered and makes it possible to account for the proper field-effect for broad field ranges without using the perturbation theory. The results of calculations are compared with the field-ion microscopic observations.

Sign in / Sign up

Export Citation Format

Share Document