Tuesday, March 14, 2017
8:00AM - 8:36AM
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E1.00001: Soft Functionals for Hard Matter
Invited Speaker:
Valentino R. Cooper
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Tuesday, March 14, 2017
8:36AM - 8:48AM
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E1.00002: A van der Waals density functional study of 1T’-Td phase transition in semimetallic bulk MoTe2 and WTe2
Hyun-Jung Kim, Ikutaro Hamada, Young-Woo Son
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Tuesday, March 14, 2017
8:48AM - 9:00AM
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E1.00003: Failure of popular density functionals: Torsional potential of conjugated hetero double bonds
Diana Tahchieva, Anatole von Lilienfeld
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Tuesday, March 14, 2017
9:00AM - 9:12AM
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E1.00004: Maximum Entropy Method applied to Real-time Time-Dependent Density Functional Theory
Yasunari Zempo, Mitsuki Toogoshi, Satoru S. Kano
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Tuesday, March 14, 2017
9:12AM - 9:24AM
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E1.00005: Exploring the features of $E_n{(\bf k)}$
Andrew Supka, Nicholas Mecholsky, Cormac Toher, Stefano Curtarolo, Marco Buongiorno Nardelli, Marco Fornari
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Tuesday, March 14, 2017
9:24AM - 9:36AM
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E1.00006: High throughput quantum Monte Carlo calculations of material formation energies
Kayahan Saritas, Tim Mueller, Lucas Wagner, Jeffrey C. Grossman
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Tuesday, March 14, 2017
9:36AM - 9:48AM
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E1.00007: Band structure diagram paths based on crystallography
Yoyo Hinuma, Giovanni Pizzi, Yu Kumagai, Fumiyasu Oba, Isao Tanaka
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Tuesday, March 14, 2017
9:48AM - 10:00AM
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E1.00008: Organic Materials Database: Electronic Structure Database with Focus on Data Mining
Stanislav Borysov, Matthias Geilhufe, Alexander Balatsky
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Tuesday, March 14, 2017
10:00AM - 10:12AM
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E1.00009: AFLOWSYM: A robust procedure to perform the complete symmetry analysis of crystals
David Hicks, Corey Oses, Stefano Curtarolo
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Tuesday, March 14, 2017
10:12AM - 10:24AM
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E1.00010: Universal Fragment Descriptors for Predicting Electronic and Mechanical Properties of Inorganic Crystals
Corey Oses, Olexandr Isayev, Cormac Toher, Stefano Curtarolo, Alexander Tropsha
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Tuesday, March 14, 2017
10:24AM - 10:36AM
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E1.00011: Finding hot atoms on a cold substrate: a Manganese Oxide Cluster Decorated with Water
Jianwei Sun, Mark Pederson
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Tuesday, March 14, 2017
10:36AM - 10:48AM
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E1.00012: Formulation of an entropy descriptor for entropy stabilized compounds from high-throughput DFT
Pranab Sarker, Cormac Toher, Tyler Harrington, Joshua Gild, Jian Luo, Jon-Paul Maria, Don Brenner, Kenneth Vecchio, Stefano Curtarolo
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Tuesday, March 14, 2017
10:48AM - 11:00AM
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E1.00013: Conductivity in amorphous chalcogenides.
Kiran Prasai, Parthapratim Biswas, David Drabold
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