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The top documents tagged [kohnsham orbitals]
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
Quantum-ESPRESSO: The SCF Loop and Some Relevant Input Parameters Sandro Scandolo ICTP (most slides courtesy of Shobhana Narasimhan)
215 views
Calculation of optical properties and macroscopic polarization with SIESTA
121 views
Density Functional Theory (DFT) DFT is an alternative approach to the theory of electronic structure; electron density plays a central role in DFT. Why
249 views
Calculation of optical properties and macroscopic polarization with SIESTA
64 views
Density Functional Theory (DFT)
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Efficient methods for computing exchange-correlation potentials for orbital-dependent functionals Viktor N. Staroverov Department of Chemistry, The University
224 views
Efficient methods for computing exchange-correlation potentials for orbital-dependent functionals
46 views