Dissertação de mestrado em Estudos Artísticos, apresentada à Faculdade de Letras da Universidade de Coimbra
Dissertação de mestrado em Estudos Artísticos, apresentada à Faculdade de Letras da Universidade de Coimbra
We present a computer package designed to generate and test norm-conserving pseudo-potentials within Density Functional Theory. The generated pseudo-potentials can be either non-relativistic, scalar relativistic or fully relativistic and can explicitly include semi-core states. A wide range of exchange-correlation functionals is included.Program summary ; http://www.sciencedirect.com/science/article/B6TJ5-4R...
We report on the background, current status, and current lines of development of the octopus project. This program materializes the main equations of density-functional theory in the ground state, and of time-dependent density-functional theory for dynamical effects. The focus is nowadays placed on the optical (i.e. electronic) linear response properties of nanostructures and biomolecules, and on the non-linear...
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