Nonlocal functionals for exchange and correlation in density functional theory: Application to atoms and to small atomic clusters

1995 ◽  
Vol 56 (5) ◽  
pp. 499-508 ◽  
Author(s):  
J. A. Alonso ◽  
L. C. Balbás ◽  
A. Rubio
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Clusters ◽  
Functional Theory ◽  
Theory Application ◽  
Exchange And Correlation

Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity

2021 ◽  
Author(s):  
Dongbo Zhao ◽  
Xin He ◽  
Meng Li ◽  
Bin Wang ◽  
Chunna Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Clusters ◽  
Functional Theory ◽  
Boron Clusters ◽  
Size And Structure

Atomic clusters are unique in many perspectives because of their size and structure features and are continuously being applied for different purposes.

scholarly journals Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

2020 ◽  
Vol 153 (7) ◽  
pp. 074114
Author(s):  
Aaron D. Kaplan ◽  
Biswajit Santra ◽  
Puskar Bhattarai ◽  
Kamal Wagle ◽  
Shah Tanvir ur Rahman Chowdhury ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Atomic Ions ◽  
Exchange And Correlation

Local-orbital occupancy formulation of density functional theory: Application to Si, C, and graphene

2006 ◽  
Vol 73 (23) ◽  
Author(s):  
Y. J. Dappe ◽  
R. Oszwaldowski ◽  
P. Pou ◽  
J. Ortega ◽  
R. Pérez ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Theory Application ◽  
Orbital Occupancy
Sign in / Sign up

Export Citation Format

Share Document