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October 4-5, 2016 at The Molecular Foundry, Berkeley Lab

This workshop provides a forum to discuss leading edge developments in the theory and simulation of core-level spectra. Special emphasis will be placed on predictive approaches, using first-principles methods, and the design or interpretation of experiments.

The workshop takes place October 4 and 5, during Berkeley Lab's Advanced Light Source 2016 Annual User Meeting. Presentations will be made in the Chemla Room at The Molecular Foundry (Building 67, Room 3111).

Invited Speakers:

Eric Shirley, NIST, Gaithersburg, MD

Tom Devereaux, Stanford/SLAC

Kenneth Lopata, Louisiana State University

Das Pemmaraju, Berkeley Lab

John Vinson, NIST, Gaithersburg, MD

Chunjing Jia, SLAC National Accelerator Lab


October 4 afternoon:
1.30pm-2.15pm        X-ray near-edge spectra versus atomic coordinates in perovskite and energy-storage materials
                                 Eric Shirley, NIST, Gaithersburg, MD

2.15pm-3.00pm        What does resonant inelastic x-ray scattering measure?
                                 Tom Devereaux, Stanford/SLAC

3.00pm-3.30pm        Break

3.30pm-4.15pm        Accelerated broadband XANES spectra using real-time time-dependent density functional theory
                                 Kenneth Lopata, Louisana State University

4.15pm-5.00pm        Simulating transient x-ray absorption spectroscopy of photo-excited ring opening dynamics
                                 Das Pemmaraju, Berkeley Lab

October 5 morning:
9.00am-9.45am        Scalable X-ray Absorption and Resonant Emission Calculations with OCEAN 2.0
                                 John Vinson, NIST, Gaithersburg, MD

9.45am-10.30am      Numerical simulations of resonant inelastic x-ray scattering (RIXS) for correlated systems
                                 Chunjing Jia, SLAC National Accelerator Lab

10.30am-11.00am    Break
11.00am-11.45am    Introducing the many-body delta-self-consistent-field theory for obtaining X-ray spectra
                                 Yufeng Liang, Berkeley Lab

11.45am-1.30pm      Lunch

October 5 afternoon:
1.30pm-2.15pm        Elucidating the structure of solid-liquid interfaces with x-ray absorption spectroscopy
                                 Tod Pascal, Berkeley Lab

2.15pm-3.00pm        Computing optical absorption spectra from first principles at EUV energies
                                 Kristi Closser

3.00pm-3.30pm        Break

3.30pm-5.00pm        Panel Discussion
                                 led by David Prendergast

Subpages (1): Abstracts