Sökning: "pseudopotentials"

Visar resultat 1 - 5 av 10 avhandlingar innehållade ordet pseudopotentials.

1. 1. Efficient Density-Functional-Based Calculational Methods for Surfaces

   Författare :Lennart Bengtsson; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; potential energy surfaces; pseudopotentials; surface physics; density functional theory; optimization techniques; computer simulations;

   Sammanfattning : During the last decades, computer simulations have become an important tool for the study of elementary surface processes, such as atomic and molecular adsorption, diffusion of ad-atoms and surface recombination. The knowledge gained by such studies can be used to understand and develop technologically important processes such as catalysis and crystal growth. LÄS MER

3. 2. Computer Simulations in Materials Physics: Time-scales and Accuracy

   Författare :Urban Engberg; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; basis sets; computer simulations; pseudopotentials; materials physics; density functional theory; transition state theory; O N ; quantum Monte Carlo;

   Sammanfattning : Computer simulations are expected to play an increasingly important role within materials physics in the future. Owing to a combination of accurate physical approximations, improved implementations of these approximations, and the exponentially increasing power of computers, problems can now be solved on length and time-scales which were unimaginable only a decade ago. LÄS MER

4. 3. Metastable Alumina from Theory: Bulk, Surface, and Growth of κ-Al2O3

   Författare :Carlo Ruberto; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density-functional theory; structure; cutting tools; plane waves; first principles; stability; one-dimensional electron gas; DFT; Tasker s rules; ionic crystals; polar surfaces; adsorption; pseudopotentials; Pauling s rules; bonding; surface states; TiC; ceramic materials;

   Sammanfattning : Aluminas are materials of high technological importance that show a fascinating structural flexibility, with a large amount of different phases (alpha, gamma, eta, delta, kappa, chi, ...) and phase transitions at relatively high temperatures. LÄS MER

5. 4. Structure and energetics of kappa alumina (-Al2O3) calculated from first principles

   Författare :Yashar Yourdshahyan; Chalmers tekniska högskola; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; electronic properties; structure; plane-waves; local-density-approximation; stability; ceramics materials; Al2O3 K-phase; pseudopotentials; density-functional theory;

   Sammanfattning : .... LÄS MER

7. 5. Ab initio modelling of xanthates adsorbed on Ge and ZnS surfaces

   Författare :Pär Hellström; Luleå tekniska universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Scientific Computing; Teknisk-vetenskapliga beräkningar;

   Sammanfattning : The motivation for this modelling work, in close collaboration with experimentalists, is to contribute to the understanding of xanthate adsorption on ZnS surfaces in the flotation process. Adsorption of xanthates on Ge surfaces is investigated, which also have been studied experimentally in the Agricola Research Centre. LÄS MER