MolSSI Workshop: Excited States in Electronic Structure and Dynamics

Dates: July 17-21, 2017 

Organizers: Prof. Christine Isborn (UC Merced), Neepa Maitra (Hunter College), Xiaosong Li (U. Washington), André Schleife (U. Illinois)

Location: Telluride, Colorado

MolSSI sponsored this Telluride Science Center school and workshop,  focused on developments and applications of frequency-dependent and time-dependent electronic structure theories for calculating excited states and simulating electron dynamics.

A report on the workshops outcomes is here.

Student Participants of the Summer School

  • Cheng-Wei Lee, University of Illinois at Urbana-Champaign
  • Niraj Nepal, Temple University
  • Christopher Myers, University at Albany
  • Ravithree Senanayake, Kansas State University
  • John Philbin, UC Berkeley
  • Guo Chen, UC Irvine
  • Daniel Burrill, University of Pittsburgh
  • Edwin Quashie, Lawrence Livermore National Laboratory
  • Nathan Koocher, Northwestern University
  • Zuxin Jin, University of Pennsylvania
  • Ying Zhu, Ohio State University
  • Adam Bruner, Lousiana State University
  • Francisca Sagredo, University of California Irvine
  • Hemanadhan Myneni, University of Delaware
  • Sudheer Peddathimmareddy, Rutgers University
  • Dominik Maximilian Juraschek, ETH Zurich, Switzerland
  • Alexander Kohn, MIT
  • Imon Mandal, Tata Institute of Fundamental Research (TIFR), Mumbai
  • Dillon Yost, Univ. North Carolina, Chapel Hill
  • Rodrigo Freitas, UC Berkeley
  • Irene Metz, University of Iowa
  • Jon Bender, UT Austin
  • Andrew Sifain, Los Alamos National Laboratory
  • Amelia Fitzsimmons, Oak Ridge National Laboratory
  • Arthur De Vos, Ghent University
  • Feng Wu, UC Santa Cruz
  • Jane Herriman, Caltech
  • Yanal Oueis, Purdue University
  • Graeme Gossel, Hunter College
  • Jacob Wilmer, UC Merced
  • Edward Pluhar, University of Missouri
  • Aliya Mukazhanova, Boston University
  • Matthew Anderson, University of Missouri

Excited States Workshop Participants, Affiliations, and Talk Titles:

  1. Kieron Burke, Dept of Chemistry, UC Irvine: Excitation energies from ensemble DFT
  2. Yasumitsu Suzuki, Dept of Physics, Tokyo University of Science: Exact time-dependent exchange-correlation potentials in electron scattering processes
  3. Prineha Narang, Materials Science, Harvard University: Excited state and Quantum-engineered Materials
  4. Graeme Gossel, Dept. of Physics and Astronomy, Hunter College CUNY: Exact factorization of the electron-nuclear wavefunction: properties, approximations, and applications
  5. Giovanni Vignale, Dept of Physics and Astronomy, University of Missouri: Berry curvature and excited states at the boundary of an electron liquid
  6. Carsten Ullrich, Dept of Physics and Astronomy, University of Missouri: Spin waves in chiral two-dimensional electron systems
  7. Florian Eich, Max-Planck Institute Hamburg: Charge and Energy Transport at the Nanoscale: A Density Functional Perspective
  8. Irene D’Amico, Dept of Physics, York University, UK: Using DFT concepts and tools for quantum thermodynamics
  9. Christine Isborn, Dept of Chemistry, U.C. Merced: Excited States in Solution: Towards More Accurate Absorption Spectra
  10. Matthieu Verstraete, Dept of Physics, University of Liege, Belgium: Long-range dispersion forces between molecules subject to attosecond pulses from ab initio calculations
  11. Imon Mandal, Tata Institute of Fundamental Research (TIFR), Mumbai: Photoinduced Charge Transfer transitions Associated with Charged Amino Acids:TDDFT Reveals a new Spectral Marker for Proteins
  12. Andrew Baczewski, Center for Computing Research, Sandia National Laboratory: Warm Dense Matter: Opportunities and challenges for TDDFT
  13. André Schleife, Dept of Materials Science and Engineering, University of Illinois at Urbana-Champaign: Excited-electron dynamics near surfaces: Particle radiation in real-time TDDFT
  14. Xavier Andrade-Valencia, Lawrence Livermore National Laboratory: Non-linear effects in conductivity
  15. John Parkhill, Dept. of Chemistry, University of Notre Dame: Pumping and Relaxation in TDDFT: Patches and problems
  16. David Strubbe, Dept. of Physics, U.C. Merced: Excited-state forces in TDDFT and the Bethe-Salpeter equation
  17. Heiko Appel, Max Planck Institute for Structure and Dynamics of Matter, Hamburg: Ab-initio description of classical and quantized photon fields coupled to molecular systems
  18. Shane Parker, Dept. of Chemistry, U. C. Irvine: Nonlinear properties from TDDFT: trials and tribulations, quadratic response theory
  19. Dominik Juraschek, ETH Zurich, Switzerland: Dynamical Multiferroicity
  20. Mark Casida, Dept. of Chemistry, University of Grenoble, France: On the calculation of Δ⟨S2⟩ for electronic excitations in TDDFT
  21. Xiaosong Li, Dept of Chemistry, University of Washington: Two-Component Noncollinear Time-Dependent Density Functional Theory for Excited State Calculations
  22. Alberto Castro, Institute for Biocomputation and Physics of Complex Systems,University of Zaragoza, Spain: Brief reports on (1) Control for quantum optics processes; and (2) Propagators for the time-dependent Kohn-Sham equations
  23. Yoshiyuki Miyamoto, National Institute of Advanced Industrial Science & Technology (AIST), Tsukuba, Japan: Laser-field enhancement and coherent electron dynamics in low-dimensional materials examined by real-time TDDFT
  24. Dillon Yost, Univ. North Carolina, Chapel Hill: Recent progress in modeling electronic stopping using non-equilibrium RT-TDDFT simulations
  25. Barry Dunietz, Dept of Chemistry, Kent State University: First-principles based studies of photo-induced electron transfer and transport through molecular-resolved interfaces
  26. Michele Pavanello, Dept. of Chemistry, Rutgers-Newark: Electronic properties of liquids and materials from subsystem and orbital-free DFT
  27. Lucia Reining, Ecole Polytechnique, Palaiseau, France: Density functionals for the dynamic structure factor and more
  28. Kazuhiro Yabana, Center for Computational Sciences, University of Tsukuba: Real-time TDDFT simulations for interactions of ultrashort laser pulses with solids, coupling to Maxwell’s equations
  29. Norah Hoffmann, Max Planck Institute for Structure and Dynamics of Matter, Hamburg: Ab-Initio Description of Photoinduced Processes Beyond Classical Maxwell Theory
  30. Simone Marocchi, Institute of Physics, University of Sao Paolo, Brazil: Quantum mechanics in metric space: distances between exchange-only correlations
  31. Arindam Chakraborty, Dept of Chemistry, Syracuse University: Linked-cluster formulation of screened electron-hole interaction from explicitly-correlated geminal functions without using unoccupied states
  32. Normand Modine, Center for Integrated Nanotechnologies, Sandia National Lab: Long-time limit of TDDFT 
  33. Cheng-Wei Lee, University of Illinois at Urbana Champaign: Electron-Ion Dynamics in Semiconductors with defects under Ion Irradiation
  34. Neepa Maitra, Dept of Physics, Hunter College and Graduate Center CUNY: New Approaches to Non-Adiabatic Functionals