Berkeley Lab

Theory and Computation



Two Aspects of the Theoretical Challenge Posed by Ultrafast X-Ray Science

I. Probing and Controlling Electron Dynamics

C. William McCurdy and Thomas N. Rescigno

  • Calculations of benchmark accuracy for few-electron systems under pump and probe XUV pulses.
  • Ultrafast Non-Born Oppenheimer dynamics for diatomic molecules.

II. Potential Surfaces for Excited States of Molecules

Martin Head-Gordon

  • Inexpensive and accurate methods for excited states and conical intersections.
  • Treatment of low-lying excited states that involve double excitations