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Showing result 11 - 12 of 12 swedish dissertations matching the above criteria.

2. 11. Van der Waals Interactions in Density Functional Theory

   Author : Erika Hult; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; van der Waals interaction; exchange-correlation energy; adhesion; intermolecular forces; physisorption; density functional theory;

   Abstract : Density functional theory is a very important method for calculating ground-state properties for atoms, molecules and solids. Albeit exact in principle, its implementation requires an approximation for the so-called exchange-correlation energy. READ MORE

4. 12. Density functional study of mono-vancacies in metals and austenitic steel alloys

   Author : Delczeg Lorand; Vitos Levente; Korzhavyi Pavel; Ann E. Mattsson; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; atomic defects; metalls; alloys; vacany; vacancy formation energy;

   Abstract : Trough the following pages a comprehensive study of open structures will be shown, including mono-vacancy calculations and open surfaces. These are electronic structure calculations using density functional theory within the exact muffin tin method. READ MORE