The Ohio Materials Institute Colloquium Series presents Aldo Humberto Romero of West Virginia University, on “Scratch Book on How to Design Materials by Using a Computer”, on Thursday, Sept. 20, at 4:10 p.m. in Clippinger Labs 194.
Aldo Humberto Romero
Abstract: In this talk, we will discuss different methodologies researchers have been using to design novel materials from scratch. The so-called high-throughput methods will be explained. While many groups have focused on creating massive databases of calculated properties obtained from first principle calculations and developing machine learning techniques to dig over, we are exploring a complementary approach that takes into account the details of the potential energy surface.
We will discuss two different methodologies used to find optimal solutions in complex spaces, the Minima Hopping Method (MHM) and the Firefly method (FF). Both rely on density functional theory as the methodology to obtain the energies, forces, and stresses of the considered material. We then describe some examples where we have applied these methodologies. From topological as BiSb to structural materials as NiTi. We will discuss a recent generalization of these methods to be of use in two-dimensional materials, and we will demonstrate that in dichalcogenides.
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