Wednesday, March 15, 2017
8:00AM - 8:36AM
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K33.00001: Computational Discovery of New Materials Under Pressure
Invited Speaker:
Eva Zurek
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Wednesday, March 15, 2017
8:36AM - 8:48AM
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K33.00002: The role of representation and training set selection for improved machine learning models of matter
Bing Huang, O. Anatole von Lilienfeld
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Wednesday, March 15, 2017
8:48AM - 9:00AM
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K33.00003: Inverse problems in complex material design: Applications to non-crystalline solids
Parthapratim Biswas, David Drabold, Stephen Elliott
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Wednesday, March 15, 2017
9:00AM - 9:12AM
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K33.00004: An Integrated Computational and Data Environment to Support Multiscale Modeling of Soft Materials for the Materials Genome Initiative
Frederick Phelan Jr., Thomas Rosch, Cheol Jeong, Brian Moroz, Sharief Youssef
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Wednesday, March 15, 2017
9:12AM - 9:24AM
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K33.00005: A materials genomic approach to design of nucleating agents
Alexander Bourque, Rebecca Locker, Gregory Rutledge
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Wednesday, March 15, 2017
9:24AM - 9:36AM
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K33.00006: An alternative structure of TiO2 with higher energy valence band edge
Sinisa Coh, Peter Y. Yu, Yuta Aoki, Susumu Saito, Steven G. Louie, Marvin L. Cohen
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Wednesday, March 15, 2017
9:36AM - 9:48AM
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K33.00007: Tuning Electronic Structure of Si$_{\mathrm{24}}$ by Doping and Strain
Jiajun Linghu, Lei Shen, Ming Yang, YuanPing Feng
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Wednesday, March 15, 2017
9:48AM - 10:00AM
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K33.00008: Comptational Design Of Functional CA-S-H and Oxide Doped Alloy Systems
Shizhong Yang, Lokeshwar Chilla, Yan Yang, Kuo Li, Scott Wicker, Guang-Lin Zhao, Ebrahim Khosravi, Shuju Bai, Boliang Zhang, Shengmin Guo
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Wednesday, March 15, 2017
10:00AM - 10:12AM
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K33.00009: First Principles Calculation of Formation Energy for Nd-Fe-B compounds
Adie Hanindriyo, Soumya Sridar, K.C. Hari Kumar, Ryo Maezono
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Wednesday, March 15, 2017
10:12AM - 10:24AM
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K33.00010: Multi-level approach for design and synthesis of energetic materials with tailored properties
Philip Pagoria, Roman Tsyshevskiy, Guzel Garifzianova, Aleksandr Smirnov, Maija Kuklja
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Wednesday, March 15, 2017
10:24AM - 10:36AM
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K33.00011: High-resolution functional renormalization group calculations for interacting fermions on the square lattice
Julian Lichtenstein, David S\'anchez de la Pe\~na, Daniel Rohe, Edoardo Di Napoli, Carsten Honerkamp
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Wednesday, March 15, 2017
10:36AM - 10:48AM
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K33.00012: Entanglement entropy and computational complexity of the Anderson impurity model out of equilibrium
Zhuoran He, Andrew Millis
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Wednesday, March 15, 2017
10:48AM - 11:00AM
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K33.00013: Nanoscale Charge Balancing Mechanism in Calcium-Silicate-Hydrate Gels: Novel Complex Disordered Materials from First-principles
Ongun Ozcelik, Claire White
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