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CAMP: Dynamical structural prediction methods based on first principles: 3D and 2D cases.

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Aldo Romero, West Virginia University
When
21 October 2014 from 3:30 PM to 4:30 PM
Where
339 Davey Laboratory
Contact Name
Jorge Sofo
Contact Phone
(814) 777-3450
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In this talk, we spotlight the efforts in my group in developing  a general set up to perform crystal structural searches by combining thermodynamics, electronic structure calculations with data mining, dynamical and random structural searches in the code PyChemia. In particular, we will focus mostly on dynamical methods using the so called Minima Hopping Method initially proposed by Stefan Goedecker. Specially, We will provide the background of the method and discuss several applications of our present implementation. Those will run from simple monoatomic crystals with novel structural motifs as in Bi and W to binary alloys, where new phases and compositions have been obtained as in the case of LiAl, LiSi and LiAu. If time allows, we will present our most recent results in ternary AXY compounds, also called Heusler alloys and the generalization of the implementation for two dimensional materials.

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