IWCN 2021: Recursive Open Boundary and Interfaces Method for Material Property Predictions
14 Jul 2021 | Online Presentations | Contributor(s): James Charles, Sabre Kais, Tillmann Christoph Kubis
In this presentation, we show that assuming periodicity elevates a small perturbation of a periodic cell into a strong impact on the material property prediction. Periodic boundary conditions can be applied on truly periodic systems only. More general systems should apply an open boundary...
Openning Remarks
28 Oct 2019 | Online Presentations | Contributor(s): Sabre Kais
Opening remarks for Quantum Machine Learning and Data Analytics Workshop.
Quantum Machine Learning and Data Analytics Workshop
28 Oct 2019 | Workshops | Contributor(s): Sabre Kais (organizer), Travis S. Humble (organizer), Jason Turner
The aim of the workshop is to bring together world leading experts in this new field of quantum machine learning to discuss the recent development of quantum algorithms to perform machine learning tasks on large-scale scientific datasets for various industrial and technological applications and...
Quantum Information and Computation for Quantum Chemistry
14 Aug 2019 | Online Presentations | Contributor(s): Sabre Kais
Recently, Purdue University received $1.5 million in National Science Foundation (NSF) funding to establish a research center to study quantum information science. The Center for Quantum Information and Computation for Chemistry will investigate information techniques used to gain novel...
Graphene Layer Structure with 3% Random Silicon
02 Aug 2019 | Downloads | Contributor(s): James Charles, Sabre Kais, Tillmann Christoph Kubis
This .xyz file contains a 11,520,000 atoms structure of graphene with randomly placed Silicon. The concentration of Silicon is approximately 3%. This structure file was used to create the data in the paper "Recursive open boundary and interfaces method for material modeling, exemplified on...
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