Vibronic Response of Infinite Periodic Systems to Electric and/or Magnetic Fields

Bernard Kirtman


Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, USA

A detailed understanding of the response of materials to external electric and/or magnetic fields is essential for their spectroscopic characterization as well as for their application in linear and nonlinear optics. Following Cesare Pisani’s lifelong scientific pursuits, this tallk will focus on materials that can be modeled as infinite and periodic. Various theoretical/computational aspects of the  pure electronic and combined electronic/nuclear response will be considered using the vector potential approach (VPA) for the interaction with the field(s). Some specific topics that will be examined, involving both perturbative and finite fields, include: (i) electronic hyperpolarizabilities, (ii) infrared and Raman intensities,  (iii) “vibrational” linear and nonlinear optical properties, and (iv) surface charge and termination effects in electric field polarization.