Computational Materials Discovery and Design - Electronic Structure
FOCUS · B23 ·
Presentations
-
Materials by design: methodological developments in the calculation of excited-state properties
COFFEE_KLATCH · Invited
–
Authors
-
Marco Govoni
- University of Chicago
- Institute for Molecular Engineering, University of Chicago
- Institute for Molecular Engineering-The University of Chicago, and Argonne National Laboratory
- Institute for Molecular Engineering, University of Chicago and Argonne National Laboratory
- Institute for Molecular Engineering, University of Chicago & Argonne National Laboratory
-
-
An Automated Ab Initio Approach for Identifying Small Band Gap Ferroelectric
ORAL
–
Authors
-
Tess Smidt
- Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab
-
Sebastian Reyes-Lillo
- Molecular Foundry, Lawrence Berkeley National Lab; Department of Physics, University of California Berkeley
- Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab
-
Jeffrey Neaton
- University of California, Berkeley; Lawrence Berkeley National Laboratory
- Lawrence Berkeley Natl Lab/UC Berkeley
- Physics Department, UC Berkeley, The Molecular Foundry, LBNL \& Kavli Energy NanoSciences Institute at Berkeley, Berkeley, CA
- Molecular Foundry, Lawrence Berkeley National Lab; Department of Physics, University of California Berkeley; Kavli Energy NanoSciences Insitute
- Molecular Foundry, LBNL; Dept. of Physics, UC Berkeley; Kavli ENSI
- UC Berkeley; Molecular Foundry, LBNL; Kavli Energy Nanosciences Institute at Berkeley
- Dept. of Physics, UC Berkeley \& Lawrence Berkeley National Lab (USA)
- Molecular Foundry, LBNL, Dept. of Physics, UC-Berkeley and Kavli ESNI at Berkeley
- Molecular Foundry, Lawrence Berkeley National Laboratory
- Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab; Kavli Energy NanoSciences Institute at Berkeley
-
-
Ab initio parametrization of bond-polarizability model for Raman spectroscopy of complex Si materials
ORAL
–
Authors
-
David A. Strubbe
- Massachusetts Institute of Technology
- Department of Materials Science and Engineering, Massachusetts Institute of Technology
-
Jeffrey C. Grossman
- Massachusetts Institute of Technology
- Department of Materials Science and Engineering, Massachusetts Institute of Technology
-
-
Self-consistent perturbation theory for two dimensional twisted bilayers
ORAL
–
Authors
-
Sharmila N. Shirodkar
- John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA
-
Georgios A. Tritsaris
- John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA
-
Efthimios Kaxiras
- Harvard University
- John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA
-
-
Simplified Quantum Transport Theory for Finite Bias and Temperature
ORAL
–
Authors
-
Xiaoguang Zhang
- Univ of Florida - Gainesville
- University of Florida
- Department of Physics and Quantum Theory Project, University of Florida
-
Yuning Wu
- Department of Physics and Quantum Theory Project, University of Florida
- Univ of Florida - Gainesville
-
Sokrates Pantelides
- Vanderbilt University
- Department of Physics and Astronomy, Vanderbilt University
-
-
High-throughput determination of Hubbard U for cubic perovskites using the ACBN0 functional.
ORAL
–
Authors
-
Laalitha Liyanage
- University of North Texas
-
Andrew Supka
- Central Michigan University
-
Priya Gopal
- Central Michigan University
-
Luis Agapito
- University of North Texas
-
Gus Hart
- Brigham Young University
- Brigham Young University, Provo, Utah
-
Marco Fornari
- Central Michigan University
-
Stefano Curtarolo
- Duke University
-
Marco Buongiorno Nardelli
- University of North Texas
- North Texas Univ
-
-
A tool for accelerating material calculations through the generation of highly efficient $k$-point grids
ORAL
–
Authors
-
Tim Mueller
- Johns Hopkins University, Department of Materials Science & Engineering
- Johns Hopkins University
-
Pandu Wisesa
- Johns Hopkins University
-
-
Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials
COFFEE_KLATCH · Invited
–
Authors
-
Volker Blum
- MEMS Department, Duke University, Durham, NC 27708
- Duke University
-
-
Simple Rules for Solid-state Design: From Bulk to Interface
ORAL
–
Authors
-
Keith Butler
- University of Bath
-
Aron Walsh
- University of Bath
-
Adam Jackson
- University of Bath
-
Dan Davies
- University of Bath
-
Fumiyasu Oba
- Tokyo Institute of Technology
-
Yu Kumagai
- Tokyo Institute of Technology
-
-
ACBN0-tool for accelerated materials discovery.
ORAL
–
Authors
-
Priya Gopal
- Central Michigan University
-
Laalitha Liyanage
- University of North Texas
-
Luis Agapito
- University of North Texas
-
Seunghun Lee
- University of Maryland
-
Ichiro Takeuchi
- Dept. of Materials Science and Engineering, University of Maryland
- University of Maryland, College Park
- University of Maryland
-
Gus Hart
- Brigham Young University
- Brigham Young University, Provo, Utah
-
Stefano Curtarolo
- Duke University
-
Marco Fornari
- Central Michigan University
-
Marco Buongiorno Nardelli
- University of North Texas
- North Texas Univ
-