Browsing Shobhana Narasimhan by Subject "Aluminium"

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First Principles Pseudopotential Calculations on Aluminum and Aluminum Alloys

Davenport, J W; Chetty, N; Marr, R B; Narasimhan, Shobhana; Pasciak, J E; Peierls, R F; Weinert, M (Brookhaven National Laboratory, 1994)

Recent advances in computational techniques have led to the possibility of performing first principles calculations of the energetics of alloy formation on systems involving several hundred atoms. This includes impurity ...
Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As

Pushpa, Raghani; Narasimhan, Shobhana; Waghmare, Umesh (Ameriacn Institute of Physics, 2004-09-15)

We investigate the stability of small clusters using density functional theory to compute the total energy, forces, and vibrational frequencies using linear response. We exhibit an efficient and computationally low-cost ...

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