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Results tagged with siesta
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user 1380
For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.
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How to treat delocalized pi bonds in DFT
The most common form of the self-consistent field (SCF) calculations, which are used in DFT and Hartree-Fock, assumes that each molecular orbital is a linear combination of all the atomic orbitals (ak …
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