[Legacy Report] Computational Material Science Research in Nepal- Prospective and Introduction to Density Functional Theory

#computational #material #science #DFT #pseudo-potential #PAW #LAPW

Theoretical calculations supplement and synergise the experimental findings. Especially the
computational methodology is a viable option because of its low cost, minimal intrastructure
requirement and sustainability. It can thus be implemented in upper level under-graduate and graduate
courses in Nepal considering the availability of resources and funding. A prospective of research work
on chemistry and physics that can be performed for composition-structure-properties relationship in
solids and nano-sheets will be provided. Basic insights into the principles of different levels of
computational calculations- Molecular Mechanics, Semi-empirical and Density Functional Theory will
be provided. The solutions to Kohn-Sham equation using different wave-functions as pseudo-potential
(PSP), projector augmented wave (PAW) and linear augmented plane wave (LAPW) formalisms will be
highlighted and an illustration with a layered niobate, RbSr2Nb3O10 will be presented.

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• Battisputali, Kathmandu, Nepal
• Nepal

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• Co-sponsored by GoldenGate Int'l College, Battisputali, Kathmandu, Nepal