Monday, March 5, 2018
2:30PM - 3:06PM
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C34.00001: Large-scale first principles calculations with leadership class HPC using many-body perturbation theory
Invited Speaker:
Marco Govoni
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Monday, March 5, 2018
3:06PM - 3:18PM
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C34.00002: Massively Parallel Real-Time TDDFT Simulations of Electronic Excitations in DNA by Energetic Protons
Dillon Yost, Yosuke Kanai
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Monday, March 5, 2018
3:18PM - 3:30PM
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C34.00003: Petascale simulation of electron currents in nanoscale interconnects
Lin-Wang Wang
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Monday, March 5, 2018
3:30PM - 3:42PM
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C34.00004: Improved Molecular Dynamics Calculations using High-Order Forces in Real Space Density Functional Theory
Joshua Neitzel, Charles Lena, James Chelikowsky
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Monday, March 5, 2018
3:42PM - 3:54PM
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C34.00005: Scaling the Force Calculations of the Real Space Pseudopotential DFT solver PARSEC on Haswell and KNL systems
Kevin Gott, Charles Lena, Kai-Hsin Liou, James Chelikowsky, Jack Deslippe
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Monday, March 5, 2018
3:54PM - 4:06PM
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C34.00006: A parallel eigensolver: Using spectrum slicing method to solve the KohnSham problem for large systems
Kai-Hsin Liou, Charles Lena, James Chelikowsky, Yousef Saad
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Monday, March 5, 2018
4:06PM - 4:18PM
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C34.00007: Towards Abinit on ExaScale supercomputers : the challenge for electronic structure physicists.
Jordan Bieder, Marc Torrent, Yohan Chatelain
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Monday, March 5, 2018
4:18PM - 4:30PM
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C34.00008: Unified Access To Kohn-Sham DFT Solvers for Different Scales and HPC: The ELSI Project
William Huhn, Alberto Garcia, Luigi Genovese, Ville Havu, Mathias Jacquelin, Weile Jia, Murat Keceli, Raul Laasner, Yingzhou Li, Lin Lin, Jianfeng Lu, Stephan Mohr, Nkwe Monama, Happy Sithole, Alvaro Vazquez-Mayagoitia, Chao Yang, Haizhao Yang, Victor Yu, Volker Blum
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Monday, March 5, 2018
4:30PM - 4:42PM
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C34.00009: RMG – An Open Source Electronic Structure Code for Multi-Petaflops Calculations
Emil Briggs, Wenchang Lu, Miroslav Hodak, Jerry Bernholc
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Monday, March 5, 2018
4:42PM - 4:54PM
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C34.00010: Full-potential fully relativistic LSMS Method
Xianglin Liu, Markus Eisenbach, Yang Wang, G. Malcolm Stocks
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Monday, March 5, 2018
4:54PM - 5:06PM
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C34.00011: Opportunities for Simulating Large Systems using Accurate and Efficient Density Functional Theory Calculations
Laura Ratcliff, Stephan Mohr, Michel Masella, Luigi Genovese
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Monday, March 5, 2018
5:06PM - 5:18PM
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C34.00012: Proper alignment of Fermi Level in a Tri-anionic Molecule
Der-you Kao, Shawn Domagal-Goldman
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Monday, March 5, 2018
5:18PM - 5:30PM
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C34.00013: Rigorous definition of built-in potentials at interfaces
Duk-Hyun Choe, Damien West, Shengbai Zhang
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