Bulletin of the American Physical Society

APS March Meeting 2016

Volume 61, Number 2

Monday–Friday, March 14–18, 2016; Baltimore, Maryland

Session Index

Session B23: Computational Materials Discovery and Design - Electronic Structure

Focus Session

Show Abstracts

Sponsoring Units: DMP DCOMP
Chair: Sahar Sharifzadeh, Boston University
Room: 322

Monday, March 14, 2016 11:15AM - 11:51AM		B23.00001: Materials by design: methodological developments in the calculation of excited-state properties Invited Speaker: Marco Govoni Preview Abstract
Monday, March 14, 2016 11:51AM - 12:03PM		B23.00002: An Automated Ab Initio Approach for Identifying Small Band Gap Ferroelectric Tess Smidt, Sebastian Reyes-Lillo, Jeffrey Neaton Preview Abstract
Monday, March 14, 2016 12:03PM - 12:15PM		B23.00003: Ab initio parametrization of bond-polarizability model for Raman spectroscopy of complex Si materials David A. Strubbe, Jeffrey C. Grossman Preview Abstract
Monday, March 14, 2016 12:15PM - 12:27PM		B23.00004: Self-consistent perturbation theory for two dimensional twisted bilayers Sharmila N. Shirodkar, Georgios A. Tritsaris, Efthimios Kaxiras Preview Abstract
Monday, March 14, 2016 12:27PM - 12:39PM		B23.00005: Simplified Quantum Transport Theory for Finite Bias and Temperature Xiaoguang Zhang, Yuning Wu, Sokrates Pantelides Preview Abstract
Monday, March 14, 2016 12:39PM - 12:51PM		B23.00006: High-throughput determination of Hubbard U for cubic perovskites using the ACBN0 functional. Laalitha Liyanage, Andrew Supka, Priya Gopal, Luis Agapito, Gus Hart, Marco Fornari, Stefano Curtarolo, Marco Buongiorno Nardelli Preview Abstract
Monday, March 14, 2016 12:51PM - 1:03PM		B23.00007: A tool for accelerating material calculations through the generation of highly efficient $k$-point grids Tim Mueller, Pandu Wisesa Preview Abstract
Monday, March 14, 2016 1:03PM - 1:39PM		B23.00008: Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials Invited Speaker: Volker Blum Preview Abstract
Monday, March 14, 2016 1:39PM - 1:51PM		B23.00009: Simple Rules for Solid-state Design: From Bulk to Interface Keith Butler, Aron Walsh, Adam Jackson, Dan Davies, Fumiyasu Oba, Yu Kumagai Preview Abstract
Monday, March 14, 2016 1:51PM - 2:03PM		B23.00010: ACBN0-tool for accelerated materials discovery. Priya Gopal, Laalitha Liyanage, Luis Agapito, Seunghun Lee, Ichiro Takeuchi, Gus Hart, Stefano Curtarolo, Marco Fornari, Marco Buongiorno Nardelli Preview Abstract

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Bulletin of the American Physical Society

APS March Meeting 2016

Volume 61, Number 2

Monday–Friday, March 14–18, 2016; Baltimore, Maryland

Session Index

Session B23: Computational Materials Discovery and Design - Electronic Structure

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