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


University of Washington, Seattle WA 
June 21-24, 2015

Co-organizers: J. J. Rehr, G. Bertsch and A. Andreev



Participants. (Updated June 30, 2015):


 Participant Name  Affiliation  Abstract  
 1. Ahmed Towfiq LANL
 2. Alawode Babatunde Massachusetts Institute of Technology
 3. Ananttram Anant M. P. University of Washington
 4. Andreev Anton University of Washington, Co-Organizer
 5. Atlas Susan University of New Mexico
 6. Bajdich Michal Stanford U. & SLAC National Accelerator Laboratory Investigation of Thin Cobalt/Nickel/Manganese Oxides Supported on Au(111) and Other Fcc Metals
 7. Beckman Scott Iowa State University Special Quasirandom Structure Approach to Studying Perovskite Solid Solutions
 8. Bernardi Marco UC Berkeley Ultrafast Dynamics of Excited Electrons in Semiconductors and Metals for Energy Applications
 9. Bernholc Jerry NCSU
 10. Bertsch George University of Washington, Co-organizer Time-dependent Density Functional Theory in the Nonlinear Domain: Successes and Failures
 11. Bobbitt N. Scott University of Texas, Austin Raman spectra calculations for nanostructures using ab initio real-space methods
 12. Briggs Emil North Carolina State University Parallel Eigensolver for Electronic Structure Calculations
 13. Brock Casey Vanderbilt University Automatically tuned PAW pseudopotentials for accuracy and efficiency
 14. Bylaska Eric 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
 15. Calderin Lazaro University of Florida
 16. Campbell Luke PNNL
 17. Car Roberto Princeton University
 18. Ceperley David University of Illinois Urbana-Champaign
 19. Chelikowsky Jim U of Texas, Austin “Seeing” the covalent bond: Simulating Atomic Force Microscopy Images
 20. Chou Mei-Yin Academia Sinica/Georgia Institute of Technology Dirac Electrons in Silicene on Ag(111): Do they exist?
 21. Clark Bryan U of Illinois, Urbana Champaign From ab-initio to model systems: tales of unusual conductivity in electronic systems at high temperatures
 22. Clendenning Graham University of Ontario Institute of Technology Detection of trap states using pump-probe measurements and TD-DFT
 23. Coh Sinisa UC Berkeley and LBL Strong electron-phonon interaction in an FeSe monolayer
 24. Côté Michel Université de Montréal Electron-phonon coupling and the zero-point phonon renormalization of the electronic band gap
 25. Curtis Farren Tulane University The Role of Many-Body Dispersion Interactions in the Racemic and Enantiomeric forms of Crystal Alanine
 26. Dabo Ismaila Penn State Electronic-Structure Calculations from Koopmans-Compliant Functionals
 27. Dedushko Maksym University of Washington
 28. Dogan Mehmet Yale University Ab initio study of a monolayer ZrO2 epitaxial on Si
 29. Fattebert Jean-Luc LLNL Truly Scalable O(N) Approach for First-Principles Molecular Dynamics of Non-Metallic Systems
 30. Gangopadhyay Shruba A tale of three cubic double perovskites: Ba2XOsO6, X=Na, Ca, Y
 31. Ge Xiaochuan Brookhaven National Lab A Local Representation of the Dielectric Response Function
 32. Georgescu Alexandru Bogdan Yale University A Generalized Slave-Particle Formalism for Extended Hubbard Models
 33. Gilles Hug ONERA
 34. Goh Wen Fong UC Davis A DFT OF Magnetic Tendencies In TiAu
 35. Gopal Priya Central Michigan U Novel tools for accelerated materials discovery in the AFLOWLIB.ORG repository: breakthroughs and challenges in the mapping of the materials genome
 36. Giustino Feliciano U of Oxford Band structure of plasmonic polarons using the Sternheimer-GW method
 37. Gull Emmanuel U of Michigan Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
 38. Hamann Donald Rutgers University
 39. Harmon Bruce Iowa State University LaCoO3 (LCO): electronic structure changes at very high magnetic fields - up to 500T
 40. Hayashi Scott University of Washington
 41. Holzwarth Natalie Wake Forest University
 42. Hong Jiawang Oak Ridge National Lab Large phonon anharmonicity in complex oxide and thermoelectrics
 43. Huang Xu University of Iowa A Linear Response DFT + U(Fe) Study of the α-Fe2O3(0001)Surface
 44. Hung Linda U of Illinois, Chicago GW-BSE: From Atoms to the Nanoscale
 45. Ismail-Beigi Sohrab Yale University
 46. Joannopoulos John MIT
 47. Kaess Karl UC Davis
 48. Kas Joshua U of Washington Cumulant expansion approaches to excited state electronic structure and spectra
 49. Kent Paul ORNL New applications of Diffusion Quantum Monte Carlo
 50. Kim Minjung Yale University Scalable GW-BSE code development
 51. Kim Sohae Massachusetts Institute of Technology Ab initio study of epitaxial anatase TiO2 on Si for efficient solar water splitting
 52. Kim Youngkuk University of Pennsylvania Dirac line nodes in centrosymmetric crystals
 53. Klevak Egor University of Washington
 54. Kolb Brian Massachusetts Institute of Technology Developing a machine-learned band gap density functional to facilitate high-throughput searches for optical materials
 55. Kolesov Grigory Harvard University Time-dependent density functional theory and non-adiabatic Ehrenfest dynamics with localized basis sets : method and applications
 56. Kolpak Alexie Massachusetts Institute of Technology First-principles prediction of oxide surface structure and properties in aqueous electrochemical environments
 57. Kowalczyk Tim Western Washington University
 58. Lesniak Harmon Mary Northwestern University
 59. Li Liang Argonne National Lab, SUNY at Birmingham Effects of surface step on Cu2O thin film growth and Cu2O surface reactivity
 60. Li Xiaosong University of Washington Time-Dependent Two-Component Electronic Structure Theory
 61. Li Yan North Carolina State University Quantum transport studies of CNT-Based DNA Polymerase Nano-Circuits
 62. Liang Xin Yale University Elasto-optic effect in semiconductors: a First principle approach using Maximally Localized Wannier Functions
 63. Liang Yufeng Lawrence Berkeley Lab Obtaining Excited-State Properties in Doped Two-Dimensional Materials with an Efficient Plasmon-Pole Model
 64. Liu Jianpeng Rutgers University Gauge-discontinuity contribution to Chern-Simons orbital magnetoelectric coupling
 65. Lohani Sanjaya Tulane University FHI-aims Benchmark on CYPRESS and SPHYNX
 66. Lopez-Bezanilla Alejandro Argonne National Lab Plentiful magnetic moments in oxygen deficient SrTiO3
 67. Lu Wenchang North Carolina State University Ab initio non-equilibrium Green’s function studies of electronic devices with several thousand atoms
 68. Ma Fengjie College of William and Mary Ground and excited state calculations of auxiliary-field Quantum Monte Carlo in solids
 69. Maitra Neepa Hunter College Potentials that Exactly Capture Correlated Electron and Ion Dynamics in Strong Fields
 70. Malashevich Andrei Yale University Modeling STM contrasts of buried interfaces
 71. Martin Richard Stanford
 72. May Kevin Massachusetts Institute of Technology Density functional theory study of perovskite oxide interfaces
 73. Mendez Polanco Miguel Angel Massachusetts Institute of Technology Strain-dependent electronic and optical properties of metals for photocatalytic applications
 74. Modine Normand Sandia National Labs Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors
 75. Neaton Jeff LBNL
 76. Patil Sunil University of Washington
 77. Pemmaraju Das LBNL First-principles interpretation of ultrafast time-resolved core-level spectroscopies investigating photo-induced charge transfer
 78. Prange Micah PNNL
 79. Prendergast David LBNL First-principles explorations of dynamics in materials - from attoseconds to nanoseconds - aided by X-ray spectroscopy
 80. Purwanto Wirawan College of William and Mary Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene
 81. Qi Jianqing University of Washington
 82. Qiu Diana UC Berkeley Many-body effects on the electronic and optical properties of quasi-two-dimensional materials
 83. Quan Yundi UC Davis Electronic, magnetic and topological properties of semi-Dirac dispersion with strongly broken particle-hole symmetry
 84. Rabe Karin Rutgers University
 85. Rahman Noah Tulane University On The Geometric Nature of "Singlet Fission" in Certain Crystalline Conjugated Polymers
 86. Rappe Andrew University of Pennsylvania
 87. Rasaiah Jayendran University of Maine
 88. Reeves Kyle University of North Carolina - Chapel Hill First-Principles Investigation of Electronic Excitation Dynamics in Water under Proton Irradiation
 89. Rehr John University of Washington, Organizer
 90. Reining Lucia Ecole Polytechnique A direct approach to the calculation of many-body Green's functions
 91. Resta Raffaele University Trieste
 92. Reyes-Lillo Sebastian Lawrence Berkeley National Lab Quasiparticle and optical band gaps of Srn+1TinO3n+1 from ab initio many-body perturbation theory
 93. Roy Anindya Johns Hopkins University A First-principles-based study of thermal conductivity in PbTiO3
 94. S. Botana Antia UC Davis Parallel electron-hole conducting gases in monoxide/mononitride multilayers
 95. Schick Joseph Villanova University
 96. Seidler Gerald University of Washington
 97. Selloni Annabella Princeton University
 98. Seo Joon Kyo UC San Diego First principles study of reaction voltage of metal-fluoride cathodes in Li-ion rechargeable battery
 99. Shi Hao College of William & Mary Recent developments in auxiliary-field quantum Monte Carlo: magnetic orders and spin-orbit coupling
 100. Shirley Eric NIST
 101. Souza Ivo University of the Basque Country
 102. Story Shauna University of Washington
 103. Su Shanshan
 104. Thronton W. Scott Stony Brook University
 105. Trickey Sam U of Florida Finite-temperature Density Functional Developments and Some Computational Consequences
 106. Valenza Ryan University of Washington Warm Dense Crystallography
 107. Vanderbilt David Rutgers University
 108. Vila Fernando University of Washington
 109. Vimolchalao Siri University of Washington, Assistant Coordinator
 110. Vinson John NIST Using RIXS to probe effects of disorder and quasiparticle lifetime broadening
 111. Wang Shuang-Xi China University of Petroleum Adsorption and dissociation of H2O monomer on ceria(111): Density functional theory calculations
 112. Wang Xiaopeng Tulane University Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules: A Benchmark of GW Methods
 113. Wu Xifan
 114. Xiao Bo UC Davis
 115. Xu Xu University of Washington
 116. Yan Jiaan Towson University Strain-tunable topological quantum phase transition in buckled honeycomb lattices
 117. Ye Meng Rutgers University Ferroelectric switching path of polar corundum derivatives
 118. Yost Dillon University of North Carolina - Chapel Hill
 119. Young Steve US Naval Research Laboratory
 120. Zhang Shuai UC Berkeley Superionic water at planet interior - an ab initio molecular dynamics study
 121. Zheng Fan University of Pennsylvania Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in Organometal Halide Perovskites



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