2021 MRS Spring Meeting

Meeting content will be available through May 31
at https://mrs2021.cd.pathable.com/.


All times listed are Eastern Daylight Time.

Symposium CT06 : From Quantum Mechanics to Materials Engineering—Recent Progress on the Development and Novel Applications of Ab Initio Methods in Materials Science

2021-04-22   Show All Abstracts

Symposium Organizers

Amartya Banerjee, University of California, Los Angeles
Felipe Jornada, stanford University
Lin Lin, University of California, Berkeley
Sivan Refaely-Abramson, Weizmann Institute of Science

Symposium Support

Silver
IOP Publishing
CT06.01: First-Principles Methods for Ground- and Excited-State Phenomena
Session Chairs
Amartya Banerjee
Sivan Refaely-Abramson
Thursday PM, April 22, 2021
CT06

8:00 AM - *CT06.01.01
Koopmans Spectral Functionals: Charged Excitations from Functional Theories

Nicola Marzari1

École Polytechnique Fédérale de Lausanne1

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8:24 AM - *CT06.01.02
The Connector Theory Approach—Principles and Development of Functionals

Lucia Reining3,1,Ayoub Aouina1,Marco Vanzini2,Matteo Gatti3,1

Institut Polytechnique de Paris1,EPFL2,CNRS3

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8:48 AM - *CT06.01.03
High-Throughput Computation of Raman- and Second Harmonics Optical Spectra for Automated Characterization of 2D Materials

Kristian Thygesen1

Technical University of Denmark1

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9:12 AM - *CT06.01.04
Partial Order-Disorder Transition in Thermoelectric Clathrates Revealed by a Novel Approach for Temperature-Dependent Properties of Alloys

Claudia Draxl1,Maria Troppenz1,Santiago Rigamonti1,Jorge Sofo2

Humboldt-Universität zu Berlin1,The Pennsylvania State University2

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9:36 AM - *CT06.01.05
Quantum Simulations of Heterogeneous Materials on Classical and Near-Term Quantum Computers

Giulia Galli1

The University of Chicago1

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CT06.02: Ab Initio Techniques for Large-Scale Calculations and Multi-Scale Physics I
Session Chairs
Lin Lin
Sivan Refaely-Abramson
Thursday PM, April 22, 2021
CT06

10:30 AM - *CT06.02.01
Electronic and Optical Excitations from Screened Range-Separated Hybrid Density Functional Theory

Leeor Kronik1

Weizmann Institute of Science1

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10:55 AM - CT06.02.02
Room Temperature Superfluorescence from a Single Nanocuboid

John Philbin1,Joseph Kelly2,Lintao Peng3,Igor Coropceanu4,Dmitri Talapin4,3,Eran Rabani5,6,7,Xuedan Ma3,Prineha Narang1

Harvard University1,Stanford University2,Argonne National Laboratory3,The University of Chicago4,Lawrence Berkeley National Laboratory5,Tel Aviv University6,University of California, Berkeley7

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11:10 AM - CT06.02.03
Symmetry Adapted Real Space Density Functional Theory for Helical Nanostructures—Application to Torsional Deformations in Group-IV Nanotubes

Hsuan Yu1,Amartya Banerjee1

University of California, Los Angeles1

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11:25 AM - *CT06.02.04
Stochastic Many-Body Methods for Quasiparticle Excitations in Nanoscale Systems

Vojtech Vlcek1

University of California, Santa Barbara1

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11:50 AM - CT06.02.05
Improving Stochastic Green’s Function Methods for Localized States in Low-Dimensional Heterostructures

Mariya Romanova1,Vojtech Vlcek1

University of California, Santa Barbara1

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12:05 PM - CT06.02.06
Late News: Electronic Structure of Mixed-Dimensional Metallophthalocyanine-MoS2 Heterojunctions from Screened Range-Separated Hybrid Functionals

Qunfei Zhou1,2,Zhenfei Liu3,Tobin Marks1,Pierre Darancet2

Northwestern University1,Argonne National Laboratory2,Wayne State University3

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12:20 PM - CT06.02
Discussion Time


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CT06.03: Ab Initio Techniques for Large-Scale Calculations and Multi-Scale Physics II
Session Chairs
Amartya Banerjee
Felipe Jornada
Lin Lin
Sivan Refaely-Abramson
Thursday PM, April 22, 2021
CT06

1:00 PM - *CT06.03.01
Subspace Embedding and Downfolding Techniques for the Bethe Salpeter Equation

Diana Qiu1

Yale University1

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1:25 PM - CT06.03.02
Enabling Linear Scaling Exact Exchange for Heterogeneous Systems

Hsin-Yu Ko1,Zachary Sparrow1,Marcos Calegari Andrade2,Owen Crane1,Brian Ernst1,Peace Kotamnives1,Yan Yang1,Yang Yang1,Eric Fuemmeler1,Robert DiStasio1

Cornell University1,Princeton University2

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1:40 PM - CT06.03.03
Molecular to Mesoscopic Design of Novel Plasmonic Materials—Combining First-Principles Approach with Electromagnetic Modelling

Alireza Shabani1,Mehdi Khazaei Nezhad2,Neda Rahmani1,Yogendra Mishra1,Biplab Sanyal3,Jost Adam1

University of Southern Denmark1,Ferdowsi University of Mashhad2,Uppsala University3

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1:55 PM - *CT06.03.04
Embedded Cluster Density Approximation for Performing High-Level Density Functional Theory Calculations in Large Systems

Chen Huang1

Florida State University1

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2:20 PM - CT06.03.05
Uncovering Electron Scattering in Goniopolar Materials from First Principles

Yaxian Wang1,Prineha Narang1

Harvard University1

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2:35 PM - CT06.03.06
Electron Hydrodynamics—Microscopic Origins and Effects of Macroscale Geometries

George Varnavides1,Adam Jermyn2,Yaxian Wang3,Uri Vool3,Assaf Hamo3,Amir Yacoby3,Polina Anikeeva1,Prineha Narang3

Massachusetts Institute of Technology1,Flatiron Institute2,Harvard University3

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2021-04-23   Show All Abstracts

Symposium Organizers

Amartya Banerjee, University of California, Los Angeles
Felipe Jornada, stanford University
Lin Lin, University of California, Berkeley
Sivan Refaely-Abramson, Weizmann Institute of Science

Symposium Support

Silver
IOP Publishing
CT06.04: Applications of Large-Scale First-Principles Calculations
Session Chairs
Amartya Banerjee
Felipe Jornada
Lin Lin
Sivan Refaely-Abramson
Friday AM, April 23, 2021
CT06

8:00 AM - CT06.04.01
Late News: Modeling Polaron Hopping in Ternary Spinel Oxides

Maytal Caspary Toroker1

Technion-Israel Institute of Technology1

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8:15 AM - CT06.04.02
Late News: Role of Surface Ligands and Disorder on Bandgap Tunability in Silicon Nanoparticles

Katerina Dohnalova Newell1,Prokop Hapala2,Corentin Morice1

University of Amsterdam1,Institute of Physics2

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8:30 AM - CT06.04.03
Late News: Synthesis and Characterization of Up-Converting Gd2O3:Er3+,Yb3+, Mg2+ Nanoparticles

Aleksandra Wosztyl1,Krzysztof Fronc2,Bozena Sikora2,Tomasz Wojciechowski2,Roman Minikayev2,Wojciech Paszkowicz2,Kamil Sobczak1,Przemyslaw Kowalik2,Katarzyna Lysiak1,Danek Elbaum2,Jacek Szczytko1,Izabela Kaminska2

University of Warsaw1,Institute of Physics, Polish Academy of Sciences2

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8:45 AM - CT06.04.04
Late News: Mechanistic Insights into the Reactivity of the Pd Catalyst for Hydrodechlorination of Trichloroethylene

Chaitra Shenoy1,Shelaka Gupta2,Kirti Verma1,Tuhin S. Khan3,M. Haider1

Indian Institute of Technology Delhi1,Indian Institute of Technology Hyderabad2,CSIR - Indian Institute of Petroleum3

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9:00 AM - CT06.04.05
Late News: Chemically Graded Metal/Ceramic Interface—A High Throughput DFT Study

Prince Gollapalli1,Satyesh Yadav1

Indian Institute of Technology Madras1

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9:15 AM - CT06.04.06
Late News: DFT Simulations to Understand Electrocatalytic Properties of Double Perovskite NdBa1-xSrxCo2O5+d (x=0, 0.25, 0.50)

Jyotsana Kala1,Uzma Anjum1,Brajesh Mani1,M. Haider1

Indian Institute of Technology Delhi1

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9:30 AM - CT06.04.07
Late News: Construction of an EAM Type Interatomic Potential Model Describable of Metallic Polytype Energetics

Shinya Ogane1,Riku Sato1,Taku Miyakawa2,Yuta Tanaka2,Kazumasa Tsutsui2,Koji Moriguchi1,2

Tohoku University1,Nippon Steel Corporation2

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9:35 AM - CT06.04.08
Late News: A Comparative Study on Convergent Series Lattice Models for Close-Packed Polytype Energetics

Riku Sato1,Shinya Ogane1,Taku Miyakawa2,Kazumasa Tsutsui2,Yuta Tanaka2,Koji Moriguchi1,2

Tohoku University1,Nippon Steel Corporation2

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9:40 AM - CT06.04.09
Late News: Evolution of Catalytic Active Sites in Methane Dehydroaromatization Reaction.

Iqra Ahangar1,Sonit Balyan1,M. Haider1,Kamal Pant1

Indian Institute of Technology Delhi1

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9:45 AM - CT06.04
Discussion Time


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CT06.05: First-Principles Approaches for Large-Scale and Correlated Materials I
Session Chairs
Amartya Banerjee
Felipe Jornada
Lin Lin
Sivan Refaely-Abramson
Friday PM, April 23, 2021
CT06

11:45 AM - *CT06.05.01
Large-Scale Real-Space Electronic Structure Calculations

Vikram Gavini1,Sambit Das1,Bikash Kanungo1,Phani Motamarri2

University of Michigan–Ann Arbor1,Indian Institute of Science2

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12:10 PM - CT06.05.02
Quantum for Quantum—Ab initio Calculations in Chemical and Materials Sciences Using Near-Term Quantum Computation

Stefan Bringuier1,Pejman Jouzdani1

General Atomics1

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12:25 PM - CT06.05.03
Quantum Algorithms for Predicting Strongly Correlated Matter

Kade Head-Marsden1,Prineha Narang1

Harvard University1

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12:40 PM - *CT06.05.04
Towards an Accurate and Efficient Order-N Framework for Real-Space Condensed-Phase Hybrid Density Functional Theory

Robert DiStasio1

Cornell University1

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1:05 PM - CT06.05.05
Modeling Metal-Insulator Transition of VO2 with GGA with Small Hubbard Parameters

Sergei Manzhos1,Daniel Koch1,Kumar Prabhakaran1,Mohamed Chaker1

INRS1

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1:20 PM - CT06.05
Discussion Time


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CT06.06: First-Principles Approaches for Large-Scale and Correlated Materials II
Session Chairs
Amartya Banerjee
Felipe Jornada
Lin Lin
Sivan Refaely-Abramson
Friday PM, April 23, 2021
CT06

2:15 PM - *CT06.06.01
Towards First-Principles Quantum Monte Carlo for Quantum Materials

Paul Kent1

Oak Ridge National Laboratory1

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2:40 PM - CT06.06.02
Late News: Towards a Topological Quantum Chemistry Description of Correlated Systems—The Case of the Hubbard Diamond Chain

Mikel Iraola1,2,Niclas Heinsdorf3,Apoorv Tiwari4,5,Dominik Lessnich3,Thomas Mertz3,Francesco Ferrari3,Mark Fischer4,Stephen Winter3,6,Titus Neupert4,Frank Pollmann7,Roser Valentí3,Maia García Vergniory2,8

University of the Basque Country1,Donostia International Physics Center2,Goethe University3,University of Zurich4,Paul Scherrer Institute5,Wake Forest University6,Technical University of Munich7,IKERBASQUE8

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2:55 PM - CT06.06.03
Identifying Design Principles for Solid State QM/MM Embedded Cluster Modelling

Harry Jenkins1,Andrew Logsdail1

Cardiff University1

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3:10 PM - *CT06.06.04
Coupled Cluster Methods and Other Techniques for Simulations of Materials

Garnet Chan1

California Institute of Technology1

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3:35 PM - CT06.06.05
Self-Interaction Corrected Functional Calculaions as Alterantive to Semi-Empirical DFT+U and Hybrid Functional Calculations

Hannes Jonsson1

University of Iceland1

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3:50 PM - CT06.06
Discussion Time


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CT06.07: Beyond Equilibrium: First-Principles Spin and Structural Dynamics in Materials
Session Chairs
Amartya Banerjee
Amartya Banerjee
Felipe Jornada
Lin Lin
Friday PM, April 23, 2021
CT06

5:15 PM - *CT06.07.01
Spin-Forbidden Processes and Molecular Magnetism—New Theoretical Tools for Quantitative Modeling and Insight

Anna Krylov1

University of Southern California1

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5:40 PM - CT06.07.02
Understanding phase stability and diffusion kinetics in structurally unstable but dynamically stabilized phases from first principles

Sara Kadkhodaei1

University of Illinois at Chicago1

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5:55 PM - *CT06.07.03
Spin Dynamics and Exciton Recombination in Quantum Materials from First-Principles

Yuan Ping1

University of California, Santa Cruz1

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6:20 PM - CT06.07.04
Late News: Calculation of the Magnetostatic Dipole-Dipole Correction to Periodic Spin-Density Functional Theory Using an Auxiliary Magnetic Charge Density

Lorien MacEnulty1,2,David O'Regan1

Trinity College Dublin1,Drake University2

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6:25 PM - CT06.07.05
Investigation of the Octahedral Center site Effect in the Antiperovskite Mn3NiN

Evelyn Triana1,Andres Garcia Castro1

Universidad Industrial de Santander1

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6:30 PM - CT06.07.06
Theoretical Investigation of the Spin-Phonon Coupling in the Antiperovskite Mn3NiN

Leonardo Florez Gomez1,Andres Garcia Castro1

Universidad Industrial de Santander1

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6:35 PM - CT06.07
Discussion Time


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