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This content will become publicly available on February 7, 2019

Title: Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. As a result, potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.
ORCiD logo [1] ;  [2] ;  [2] ; ORCiD logo [3] ;  [2] ;  [4] ; ORCiD logo [5]
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Univ. of Washington, Seattle, WA (United States)
  3. Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
  4. Univ. of Tsukuba, Tsukuba (Japan)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-76SF00515; AC02-05CH11231; FG02-ER45623; 15H03674; JPMJCR16N5
Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 226; Journal Issue: C; Journal ID: ISSN 0010-4655
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
Country of Publication:
United States
74 ATOMIC AND MOLECULAR PHYSICS; Real-time TDDFT; Electron dynamics; X-ray spectroscopy; Core-level spectroscopy
OSTI Identifier: