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Computational All-Electron Time-Dependent Density Functional Theory in Real Space and Real-Time: Applications to Molecules and Nanostructures
Pure sciences Applied sciences Nanotubes Quantum simulations Tddft Diagonalizations Eigenvalue solver
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2014/11/7
Nowadays, for nanoelectronic devices, inter-atomic interactions and quantum effects are becoming increasingly important. For time dependent problem, such as high frequency electronics responses, or op...
A minimal model for excitons within time-dependent density-functional theory
minimal model excitons time-dependent density-functional theory
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2012/2/24
The accurate description of the optical spectra of insulators and semiconductors remains an important challenge for time-dependent density-functional theory (TDDFT). Evidence has been given in the lit...
Electronic structures of one-dimensional poly-fused selenophene radical cations:density functional theory study
fused selenophene conjugated oligomer molecular design DFT PBC
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2010/10/12
Hybrid density functional theory (DFT) calculations have been carried out for neutral and
radical cation species of a fused selenophene oligomer, denoted by Se(n), where n represents
the number of s...