Density-functional study of the dimerization of transpolyacetylene

INIS

• dimerization 100%
• density functional method 100%
• energy 40%
• amplitudes 40%
• density 20%
• chains 20%
• approximations 20%
• sampling 20%
• stabilization 20%
• dimers 20%
• ground states 20%
• polyacetylenes 20%
• correlation energy 20%
• brillouin zones 20%

Keyphrases

• Dimerization 100%
• Density Functional Study 100%
• Infinite Chain 20%
• Total Energy 20%
• Linear Combination 20%
• Exchange Energy 20%
• Local Density Approximation 20%
• First-principles Density Functional Theory 20%
• Stabilization Energy 20%
• Trans-polyacetylene 20%
• Brillouin Zone Boundary 20%
• Local Exchange 20%
• Gaussian-type Orbitals 20%

Chemistry

• Brillouin Zone 20%