Density-functional study of the dimerization of transpolyacetylene

Chemistry

• Dimerization 100%
• Density Functional Theory 40%
• Gaussian 20%
• Ground State 20%
• Polyacetylene Polymer 20%
• Local-Density Approximation 20%
• Stabilization Energy 20%
• Brillouin Zone 20%
• Exchange Correlation Energy 20%
• First Principle 20%
• Sampling 20%
• Total Energy 20%
• Orbital 20%