Estudio de materiales usando mecánica cuántica
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2010-04-01
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Abstract
En este artículo tratamos de hacer una detallada revisión de los métodos DFT y de la familia (L)
APW comenzando desde los conocimientos básicos que todo físico, químico o ingeniero adquiere
durante su carrera. Recorremos los temas más importantes haciendo énfasis en aquellos que se
relacionan con el tema en cuestión. El lector es llevado de la mano para introducirse paso a paso
dentro de los métodos DFT y (L)APW. El artículo está escrito para ayudar a los que se inician a
comprender mejor lo que significan estos cálculos computacionales sobre materiales. Van a encontrar muchas fórmulas que presentan subíndices y supraíndices que a primera vista pueden
asustar. Pero la notación es necesaria como una herramienta de aprendizaje.
This article tries to give a rather detailed overview of DFT and the family of (L)APW-methods, but starts from the knowledge that every physicist, chemist and engineer has acquired at an un- dergraduate level. It brushes up the most important of these undergraduate items with empha- sis on those aspects that will play a role in the main subject. The reader is taken at the hand, and is step by step introduced into DFT and the (L)APW-methods. This article is meant to help a beginner to acquire a deeper understanding about what material computational calculations means. You will find many formulae that contain tons of indices. At first sight, this might scare someone. Nevertheless, this crowded notation is necessary as a learning tool.
This article tries to give a rather detailed overview of DFT and the family of (L)APW-methods, but starts from the knowledge that every physicist, chemist and engineer has acquired at an un- dergraduate level. It brushes up the most important of these undergraduate items with empha- sis on those aspects that will play a role in the main subject. The reader is taken at the hand, and is step by step introduced into DFT and the (L)APW-methods. This article is meant to help a beginner to acquire a deeper understanding about what material computational calculations means. You will find many formulae that contain tons of indices. At first sight, this might scare someone. Nevertheless, this crowded notation is necessary as a learning tool.
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dft, (l)apw, ecuaciones kohn, sham, funcional de correlación e intercambio, dft, (l)apw, kohn equations, exchange, correlation functional
Citation
Proyecciones, Vol.8 No. 1
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