Wednesday, March 7, 2018
2:30PM - 3:06PM
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P12.00001: Materials Informatics for the Discovery of Novel 2D Materials
Invited Speaker:
Richard Hennig
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Wednesday, March 7, 2018
3:06PM - 3:18PM
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P12.00002: PERTURBO: An open-source software for the accelerated discovery of electron scattering and dynamical processes in materials
Luis Agapito, I-Te Lu, Marco Bernardi
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Wednesday, March 7, 2018
3:18PM - 3:30PM
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P12.00003: Quality Control of Numerical Settings for DFT Calculations and Materials Databases
Christian Carbogno, Kristian Thygesen, Björn Bieniek, Claudia Draxl, Luca Ghiringhelli, Andris Gulans, Oliver Hofmann, Karsten Jacobsen, Sven Lubeck, Jens Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
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Wednesday, March 7, 2018
3:30PM - 3:42PM
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P12.00004: PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the Projections of electronic wavefunctions on Atomic Orbital bases (PAO), including characterization of topological materials
Frank Cerasoli, Marco Buongiorno Nardelli, Marcio Costa, Stefano Curtarolo, Riccardo De Gennaro, Marco Fornari, Laalitha Liyanage, Andrew Supka, Haihang Wang
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Wednesday, March 7, 2018
3:42PM - 3:54PM
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P12.00005: GBMaker: an efficient and open-source Python library for making grain boundaries
Jianli Cheng, Jian Luo, Kesong Yang
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Wednesday, March 7, 2018
3:54PM - 4:06PM
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P12.00006: Accelerated modeling of electron transport using Bloch waves
Maarten Van de Put, Massimo Fischetti, William Vandenberghe
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Wednesday, March 7, 2018
4:06PM - 4:18PM
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P12.00007: Novel simulation methodologies for accelerated knowledge-based materials design.
Igor Abrikosov
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Wednesday, March 7, 2018
4:18PM - 4:30PM
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P12.00008: High-throughput Density-Functional Perturbation Theory phonons for inorganic materials
Guido Petretto, Shyam Dwaraknath, Henrique Miranda, Michiel van Setten, Matteo Giantomassi, Donald Winston, Patrick Huck, Xavier Gonze, Kristin Persson, Geoffroy Hautier, Gian-Marco Rignanese
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Wednesday, March 7, 2018
4:30PM - 4:42PM
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P12.00009: Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation
Xiayue Li, Farren Curtis, Timothy Rose, Christoph Schober, Alvaro Vazquez-Mayagoitia, Harald Oberhofer, Noa Marom
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Wednesday, March 7, 2018
4:42PM - 4:54PM
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P12.00010: Raising the bar for accessibility and sustainability of data published in scientific papers
Marco Govoni, Milson Munakami, Aditya Tanikanti, Jonathan Skone, Hakizumwami Runesha, Juan De Pablo, Giulia Galli
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Wednesday, March 7, 2018
4:54PM - 5:06PM
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P12.00011: High-throughput hybrid-functional DFT investigation of materials band gaps and formation energies
Mohan Liu, Vinay Hegde, Christopher Wolverton
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Wednesday, March 7, 2018
5:06PM - 5:18PM
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P12.00012: An Electronic Transport Properties Database From High-Throughput Ab-initio Computations
Francesco Ricci, Wei Chen, Umut Aydemir, Jeff Snyder, Gian-Marco Rignanese, Anubhav Jain, Geoffroy Hautier
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Wednesday, March 7, 2018
5:18PM - 5:30PM
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P12.00013: Automatic Generation of Nonpolar Stoichiometric Slab Models Requiring Surface Reconstruction
Yoyo Hinuma
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