Analytic energy derivatives in the numerical local‐density‐functional approach

1991 ◽  
Vol 94 (11) ◽  
pp. 7245-7250 ◽  
Author(s):  
B. Delley
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Functional Approach ◽  
Energy Derivatives ◽  
Analytic Energy Derivatives ◽  
Local Density Functional

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.

Photoelectron Spectra of C60H36 and C60H60

1992 ◽  
Vol 247 ◽  
Author(s):  
B. I. Dunlap ◽  
J. W. Mintmire ◽  
D. H. Robertson ◽  
D. W. Brenner ◽  
R. C. Mowrey ◽  
...  
Keyword(s):  
Cross Sections ◽  
Density Functional ◽  
Local Density ◽  
Functional Approach ◽  
Photoelectron Spectra ◽  
X Ray ◽  
First Order ◽  
Local Density Functional ◽  
The One ◽  
Gaussian Orbital

ABSTRACTWe have calculated the electronic structure of icosahedrai C60H60 and tetrahedral C60H60 via an all-electron Gaussian-orbital based local-density functional approach. The one-electron wavefunctions and eigenvalues have been used in a first-order time-dependent perturbation theoretic calculation of the spherically averaged X-ray and ultraviolet pho-toemission cross-sections for these molecules.

Local-Density Functional Approach to Chain Polymers

1985 ◽  
Vol 125 (1) ◽  
pp. 337-343
Author(s):  
J. W. Mintmire ◽  
C. T. White ◽  
M. L. Elert
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Functional Approach ◽  
Local Density Functional
Sign in / Sign up

Export Citation Format

Share Document