Extensions and applications of density functional theory.

• Grant number: 97/06233-2
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: November 01, 1997
• End date: October 31, 1999
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Klaus Werner Capelle
• Grantee: Klaus Werner Capelle
• Host Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

We propose an extension of density-functional theory especially designed to deal with itinerant antiferromagnetism. Our proposal encompasses the establishment of a hohenberg-kohn theorem, the derivation of kohn-sham equations and the construction of a lda for the exchange-correlation functional. An illustrative band structure calculation is planned, as well the investigation of alternative approximations for the exchange-correlation functional. (AU)