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The top documents tagged [kohnsham orbitals]
Documents
Calculation of optical properties and macroscopic polarization with SIESTA Daniel Sánchez-Portal Centro de Física de Materiales, Centro Mixto CSIC- UPV/EHU,San
219 views
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Quantum-ESPRESSO: The SCF Loop and Some Relevant Input Parameters Sandro Scandolo ICTP (most slides courtesy of Shobhana Narasimhan)
218 views
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Efficient methods for computing exchange-correlation potentials for orbital-dependent functionals Viktor N. Staroverov Department of Chemistry, The University
232 views
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Calculation of optical properties and macroscopic polarization with SIESTA
126 views
Documents
Density Functional Theory (DFT) DFT is an alternative approach to the theory of electronic structure; electron density plays a central role in DFT. Why
252 views
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Calculation of optical properties and macroscopic polarization with SIESTA
65 views
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Density Functional Theory (DFT)
292 views
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Efficient methods for computing exchange-correlation potentials for orbital-dependent functionals
50 views