We calculate the optical functions of I'd using the ab initio, all-electron Full Potential Linear Muffin Tin Orbital method within the framework of the Density Functional Theory in the Local Density approximation. We test, in the case of Pd, the convergence of the dielectric function and energy loss function in different energy ranges vs. the completeness of the basis and give a quantitative estimate of the accuracy. The present approach opens the possibility of extending the energy range where the optical functions can be calculated with good accuracy without increasing the computational effort.

Calculation of optical properties within the local density approximation to density functional theory: application to palladium

Capelli R;
2002

Abstract

We calculate the optical functions of I'd using the ab initio, all-electron Full Potential Linear Muffin Tin Orbital method within the framework of the Density Functional Theory in the Local Density approximation. We test, in the case of Pd, the convergence of the dielectric function and energy loss function in different energy ranges vs. the completeness of the basis and give a quantitative estimate of the accuracy. The present approach opens the possibility of extending the energy range where the optical functions can be calculated with good accuracy without increasing the computational effort.
2002
ab-initio calculation
optical properties
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/355980
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