The 27th Annual Workshop on Recent Developments in Electronic Structure Theory

ES2015 Workshop

Developments in electronic structure theory and excited states beyond ground state DFT

ES2015 Meeting Program (Tentative Schedule//Updated June 18, 2015)

SUNDAY, JUNE 21, 2015

 Time    Location  
 11:00 am  Early check-in for all ES2015 participants Lander Hall (opens 24 hours)
 12:30 pm - 4:00 pm  ES2015 Coordinator: conference materials & guides ES2015 desk at Lander Hall
 6:00 pm - 8:00 pm  Informal gathering for dinner/drinks near the Ave Alder Hall Lounge enter from NE Campus Parkway

Download Program; Invited Speakers' and Contributed Speakers' Abstracts, ES2015Program.pdfTalkAbstract.pdf.

MONDAY, JUNE 22, 2015

Scientific Program (Haggett Hall, Cascade Room)

 Time  Speaker  Title  
 8:30 am - 8:40 am  Opening Remarks  
Session Chair:  David Vanderbilt  New Methods
 8:40 am - 9:10 am  Jim Chelikowsky, U of Texas, Austin “Seeing” the covalent bond: Simulating Atomic Force Microscopy Images
 9:10 am - 9:22 am  Alexandru Bogdan Georgescu, Yale A Generalized Slave-Particle Formalism for Extended Hubbard Models
 9:22 am - 9:52 am  Bryan Clark, U of Illinois, Urbana Champaign From ab-initio to model systems: tales of unusual conductivity in electronic systems at high temperatures
 9:55 am - 11:10 am Poster Session A // Coffee Break  PosterA.pdf
 Session Chair:  Natalie Holzwarth  Advances in DFT and Applications
 11:10 am - 11:40 am  Priya Gopal, Central Michigan U Novel tools for accelerated materials discovery in the AFLOWLIB.ORG repository: breakthroughs and challenges in the mapping of the materials genome
 11:40 am - 11:52 am  Ismaila Dabo, Penn State U Electronic-Structure Calculations from Koopmans-Compliant Functionals
 11:52 am - 12:22 pm  Eric Bylaska, PNNL Improving the performance of ab initio molecular dynamics simulations and band structure calculations for actinide and geochemical systems with new algorithms and new machines
 12:25 pm - 1:40 pm Free time for lunch (Debit dining cards provided to West Campus Dorm guests accepted at McMahon 8, Ian's Domain and the Hub)
 Session Chair:  George Bertsch  QMC
 1:40 pm - 2:10 pm  Hao Shi, College of William & Mary Recent developments in auxiliary-field quantum Monte Carlo: magnetic orders and spin-orbit coupling
 2:10 pm - 2:22 pm  Fengjie Ma, College of William and Mary Ground and excited state calculations of auxiliary-field Quantum Monte Carlo in solids
 2:22 pm - 2:52 pm  Paul Kent, ORNL New applications of Diffusion Quantum Monte Carlo
 2:52 pm - 4:07 pm Poster Session B // Coffee Break  PosterB.pdf
 Session Chair:  Andrew Rappe  Many Body
 4:07 pm - 4:37 pm  Diana Qiu, UC Berkeley Many-body effects on the electronic and optical properties of quasi-two-dimensional materials
 4:37 pm - 4:49 pm  Mei-Yin Chou, Academia Sinica Dirac Electrons in Silicene on Ag(111): Do they exist?
 4:49 pm - 5:19 pm  Emmanuel Gull, U of Michigan Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
 5:20 pm  Free evening in town  

**** Optional Tutorial open-source RMG code for electronic structure calculations ****
   RSVP Emil Briggs, elbriggs@ncsu.edu  Free pizza will be provided  
 5:40 pm onwards  Jerry Bernholc, Emil Briggs, Wenchang Lu, Yan Li  Optional tutorial on the Real Space Multigrid (RMG) code

TUESDAY, JUNE 23, 2015

Scientific Program (Haggett Hall, Cascade Room)

 Time  Speaker  Title  
 Session Chair:  Jerry Bernholc  Dynamics
 8:30 am - 9:00 am  David Prendergast, LBNL First-principles explorations of dynamics in materials - from attoseconds to nanoseconds - aided by X-ray spectroscopy
 9:00 am - 9:12 am  Shuai Zhang, UC Berkeley Superionic water at planet interior |an ab initio molecular dynamics study
 9:12 am - 9:42 am  Jean-Luc Fattebert, LLNL Truly Scalable O(N) Approach for First-Principles Molecular Dynamics of Non-Metallic Systems
 9:45 am - 10:15 am Coffee Break
 Session Chair:  David Ceperley  Ultra-fast and Energy-related
 10:15 am - 10:45 am  Marco Bernardi, UC Berkeley Ultrafast Dynamics of Excited Electrons in Semiconductors and Metals for Energy Applications
 10:45 am - 10:57 am  Kyle Reeves, U of North Carolina, Chapel Hill First-Principles Investigation of Electronic Excitation Dynamics in Water under Proton Irradiation
 10:57 am - 11:27 am  Alexie Kolpak, MIT First-principles prediction of oxide surface structure and properties in aqueous electrochemical environments
 11:30 pm - 1:00 pm Free time for lunch (Debit dining cards provided to West Campus Dorm guests accepted at McMahon 8, Ian's Domain and the Hub)
 Session Chair:  John Rehr  Finite Temp and Magnetic Fields
 1:00 pm - 1:30 pm  Sam Trickey, U of Florida Finite-temperature Density Functional Developments and Some Computational Consequences
 1:30 pm - 1:42 pm  Bruce Harmon, Iowa State University LaCoO3 (LCO): electronic structure changes at very high magnetic fields - up to 500T
 1:42 pm - 2:12 pm  Michel Côté, Université de Montréal Electron-phonon coupling and the zero-point phonon renormalization of the electronic band gap
 2:15 pm - 2:45 pm Coffee Break
 Session Chair:  Richard Martin  TDDFT
 2:45 pm - 3:15 pm  George Bertsch, U of Washington Time-dependent Density Functional Theory in the Nonlinear Domain: Successes and Failures
 3:15 pm - 3:27 pm  Grigory Kolesov, Harvard U Time-dependent density functional theory and non-adiabatic Ehrenfest dynamics with localized basis sets : method and applications
 3:27 pm - 3:57 pm  Neepa Maitra, Hunter College Potentials that Exactly Capture Correlated Electron and Ion Dynamics in Strong Fields
 3:57 pm - 4:27 pm  Xiaosong Li, University of Washington Time-Dependent Two-Component Electronic Structure Theory
 6:30 pm - 9:00 pm Conference Banquet at Ivar's Salmon House 401 NE Northlake Way, Seattle, WA 98105(RSVP)(No fees for registered participants and Speakers. To bring a guest, please email es2015uw@uw.edu for fees and availability.)


Scientific Program (Haggett Hall, Cascade Room)

 Time  Speaker  Title  
 8:30 am - 8:45 am (moved to Coffee Break)  CEI Poster Awards sponsored by
 Session Chair:  Roberto Car  Green's Functions
 8:45 am - 9:15 am  Lucia Reining, Ecole Polytechnique A direct approach to the calculation of many-body Green's functions
 9:15 am - 9:27 am  Wenchang Lu, North Carolina State U Ab initio non-equilibrium Green’s function studies of electronic devices with several thousand atoms
 9:27 am - 9:57 am  Joshua Kas, U of Washington Cumulant expansion approaches to excited state electronic structure and spectra
 10:00 am - 10:30 am Coffee Break  
 Session Chair:  Mei-Yin Chou  GW-BSE
 10:30 am - 11:00 am  Linda Hung, U of Illinois, Chicago GW-BSE: From Atoms to the Nanoscale
 11:00 am - 11:12 am  John Vinson, NIST Using RIXS to probe effects of disorder and quasiparticle lifetime broadening
 11:12 am - 11:42 am  Feliciano Giustino, U of Oxford Band structure of plasmonic polarons using the Sternheimer-GW method
 11:45 am - 11:55 am  Closing Remarks  

Poster Presentations

Thank you for contributing your poster presentations. We look forward to an intellectual and insightful discussion to your recent works in the Electronic Structure Theory.


Poster Session A

The Participant Names listed below are requested to set up their poster on June 22nd, Monday morning between 8:20 am - 8:30 am. Easels will be numbered 1 - 21. Poster Presentation time will begin at 9:55 am and last until 11:07 am on Monday, June 22nd. Please kindly be present during that time.

Download summary of Poster Session A, PosterA.pdf.

 Participant Name  Affiliation  Poster Abstract  
 A1. Beckman Scott Iowa State University Special Quasirandom Structure Approach to Studying Perovskite Solid Solutions
 A2. Clendenning Graham University of Ontario Institute of Technology Detection of trap states using pump-probe measurements and TD-DFT
 A3. Curtis Farren Tulane University The Role of Many-Body Dispersion Interactions in the Racemic and Enantiomeric forms of Crystal Alanine
 A4. May Kevin Massachusetts Institute of Technology Density functional theory study of perovskite oxide interfaces
 A5. Roy Anindya Johns Hopkins University A First-principles-based study of thermal conductivity in PbTiO3
 A6. Purwanto Wirawan College of William and Mary Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene
 A7. Kim Youngkuk University of Pennsylvania Dirac line nodes in centrosymmetric crystals
 A8. Dogan Mehmet Yale University Ab initio study of a monolayer ZrO2 epitaxial on Si
 A9. Mendez Polanco Miguel Angel Massachusetts Institute of Technology Strain-dependent electronic and optical properties of metals for photocatalytic applications
 A10. Kim Minjung Yale University Scalable GW-BSE code development
 A11. Rahman Noah Tulane University On The Geometric Nature of "Singlet Fission" in Certain Crystalline Conjugated Polymers
 A12. Liu Jianpeng Rutgers University Gauge-discontinuity contribution to Chern-Simons orbital magnetoelectric coupling
 A13. Li Yan North Carolina State University Quantum transport studies of CNT-Based DNA Polymerase Nano-Circuits
 A14. Bobbitt N. Scott University of Texas, Austin Raman spectra calculations for nanostructures using ab initio real-space methods
 A15. Liang Xin Yale University Elasto-optic effect in semiconductors: a First principle approach using Maximally Localized Wannier Functions
 A16. Li Liang Argonne National Lab, SUNY at Birmingham Effects of surface step on Cu2O thin film growth and Cu2O surface reactivity
 A17. Ye Meng Rutgers University Ferroelectric switching path of polar corundum derivatives
 A18. Valenza Ryan University of Washington Warm Dense Crystallography
 A19. Ge Xiaochuan Brookhaven National Lab A Local Representation of the Dielectric Response Function
 A20. Huang Xu University of Iowa A Linear Response DFT + U(Fe) Study of the α-Fe2O3(0001)Surface
 A21. Brock Casey Vanderbilt University Automatically tuned PAW pseudopotentials for accuracy and efficiency


Poster Session B

The Participant Names listed below are requested to set up their poster on June 22nd, Monday during lunch before 1:40 pm. Easels will be numbered 1 - 22. Poster Presentation time will begin at 2:52 pm and last until 4:07 pm on Monday, June 22nd. Please kindly be present during that time.

Download summary of Poster Session B, PosterB.pdf.

 Participant Name  Affiliation  Poster Abstract  
 B1. Kim Sohae Massachusetts Institute of Technology Ab initio study of epitaxial anatase TiO2 on Si for efficient solar water splitting
 B2. Goh Wen Fong University of California, Davis A DFT OF Magnetic Tendencies In TiAu
 B3. Liang Yufeng Lawrence Berkeley Lab Obtaining Excited-State Properties in Doped Two-Dimensional Materials with an Efficient Plasmon-Pole Model
 B4. Malashevich Andrei Yale University Modeling STM contrasts of buried interfaces
 B5. S. Botana Antia UC Davis Parallel electron-hole conducting gases in monoxide/mononitride multilayers
 B6. Bajdich Michal Stanford U. & SLAC National Accelerator Laboratory Investigation of Thin Cobalt/Nickel/Manganese Oxides Supported on Au(111) and Other Fcc Metals
 B7. Modine Normand Sandia National Labs Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors
 B8. Lopez-Bezanilla Alejandro Argonne National Lab Plentiful magnetic moments in oxygen deficient SrTiO3
 B9. Gangopadhyay Shruba A tale of three cubic double perovskites: Ba2XOsO6, X=Na, Ca, Y
 B10. Hong Jiawang Oak Ridge National Lab Large phonon anharmonicity in complex oxide and thermoelectrics
 B11. Coh Sinisa UC Berkeley and LBL Strong electron-phonon interaction in an FeSe monolayer
 B12. Pemmaraju Das LBNL First-principles interpretation of ultrafast time-resolved core-level spectroscopies investigating photo-induced charge transfer
 B13. Briggs Emil North Carolina State University Parallel Eigensolver for Electronic Structure Calculations
 B14. Kolb Brian Massachusetts Institute of Technology Developing a machine-learned band gap density functional to facilitate high-throughput searches for optical materials
 B15. Quan Yundi UC Davis Electronic, magnetic and topological properties of semi-Dirac dispersion with strongly broken particle-hole symmetry
 B16. Yan Jiaan Towson University Strain-tunable topological quantum phase transition in buckled honeycomb lattices
 B17. Wang Shuang-Xi China University of Petroleum Adsorption and dissociation of H2O monomer on ceria(111): Density functional theory calculations
 B18. Reyes-Lillo Sebastian Lawrence Berkeley National Lab Quasiparticle and optical band gaps of Srn+1TinO3n+1 from ab initio many-body perturbation theory
 B19. Wang Xiaohui Beijing Computational Science Research Center Geometrical structures and electronic properties of Sm, K-doped chrysene
 B20. Zheng Fan University of Pennsylvania Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in Organometal Halide Perovskites
 B21. Seo Joon Kyo UC San Diego First principles study of reaction voltage of metal-fluoride cathodes in Li-ion rechargeable battery