Density functional theory of polymers: A Curtin-Ashcroft type weighted density approximation

1998 ◽  
Vol 109 (8) ◽  
pp. 3269-3275 ◽  
Author(s):  
Arun Yethiraj
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Approximation ◽  
Functional Theory ◽  
Weighted Density ◽  
Weighted Density Approximation

A new exchange–correlation functional free of delocalization and static correlation errors

2014 ◽  
Vol 16 (31) ◽  
pp. 16373-16377 ◽  
Author(s):  
Yu Liu ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Density Approximation ◽  
Functional Theory ◽  
Weighted Density ◽  
Exchange Correlation ◽  
Static Correlation ◽  
Weighted Density Approximation

A combination of weighted density approximation and classical mapping leads to a new exchange–correlation energy free of delocalization and static correlation errors in Kohn–Sham density functional theory.

TIME-DEPENDENT DENSITY FUNCTIONAL STUDY OF MULTIELECTRON TRANSFER IN Cq+–Na4 COLLISIONS

2010 ◽  
Vol 24 (24) ◽  
pp. 4811-4820
Author(s):  
Y. P. ZHANG ◽  
F. S. ZHANG ◽  
Y. GAO ◽  
H. W. CHANG ◽  
G. Q. XIAO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Time Dependent ◽  
Functional Study ◽  
Density Approximation ◽  
Functional Theory ◽  
The Difference ◽  
Multielectron Transfer ◽  
Dependent Density

The process of multielectron transfer from a Na 4 cluster induced by highly charged C 6+, C 4+, C 2+ and C + ions is studied using the method of time-dependent density functional theory within the local density approximation combined with the use of pseudopotential. The evolution of dipole moment changes and emitted electrons in Na 4 is obtained and the time-dependent probabilities with various charges are deduced. It is shown that the Na 4 cluster is strongly ionized by C 6+ and that the number of emitted electrons per atom of Na 4 is larger than that of Na 2 under the same condition. One can find that the detailed information of the emitted electrons from Na 4 is different from the same from Na 2, which is possibly related to the difference in structure between the two clusters.

Study of Thermodynamic Properties of Superhard w-BC2N

2013 ◽  
Vol 750-752 ◽  
pp. 1141-1145
Author(s):  
Ai Ling Ding ◽  
Feng Li ◽  
Chun Mei Li ◽  
Jing Ao ◽  
Zhi Qian Chen
Keyword(s):  
Density Functional Theory ◽  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Method ◽  
Debye Model ◽  
Theory Method ◽  
Density Approximation ◽  
Functional Theory

We investigate the thermodynamic properties of superhard w-BC2N by using ab initio plane-wave pseudopotential density functional theory method within local density approximation (LDA). Through the quasi-harmonic Debye model, we investigate the thermodynamic properties of w-BC2N. The variation of the thermal expansion, the heat capacity and the Gruneisen parameter γ with pressure P and temperature T, and many other thermodynamic parameters of w-BC2N are obtained systematically.

First-principles Calculations of Energetic Properties of Vacancies, Mn-atomic Defects in CdTe

2006 ◽  
Vol 959 ◽  
Author(s):  
Ghouti Merad ◽  
Benali Rerbal ◽  
Hafid Aourag ◽  
Joël Cibert
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Energetic Properties ◽  
Atomistic Modelling ◽  
Atomic Type

ABSTRACTAn atomistic modelling based on density functional theory within the framework of the local density approximation is used to show the trends in the energetic properties of single and double defects in CdTe semiconductor, without phase transformation. A systematic study of vacancies, Mn substituting Cd atoms in a supercell structure consisting of 16-atoms is presented. The changes of structural properties and lattice parameters due to the addition of Mn-atomic type defects in CdTe matrix are compared, and the number of vacancies is also determined from the total energy calculations.

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