Geometry optimization using local-density functional methods: Numerical aspects

1988 ◽  
Vol 34 (S22) ◽  
pp. 77-84 ◽  
Author(s):  
R. S. Jones ◽  
J. W. Mintmire ◽  
B. I. Dunlap
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Geometry Optimization ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Local Density Functional ◽  
Methods Numerical

Geometry optimization in density functional methods

2004 ◽  
Vol 25 (9) ◽  
pp. 1109-1116 ◽  
Author(s):  
J. Ulises Reveles ◽  
Andreas M. Köster
Keyword(s):  
Density Functional ◽  
Geometry Optimization ◽  
Density Functional Methods ◽  
Functional Methods

First-Principles Geometry Optimization of Polysilane

1988 ◽  
Vol 141 ◽  
Author(s):  
John W. Mintmire
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Minimum Energy ◽  
Geometry Optimization ◽  
Functional Approach ◽  
Energy Structure ◽  
Atomic Orbitals ◽  
Local Density Functional

AbstractA first-principles approach is reviewed for calculating the total energy of chain polymers using a linear combination of atomic orbitals local-density functional approach. The geometry for the all-trans conformation of polysilane is optimized by finding the minimum energy structure using this method.

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