Description: This training event covers the latest developments of using hybrid functional as the exchange-correlation functional in the density functional theory calculations, provides instructions on how to set up hybrid functional in quantum espresso, and gives example results of hybrid functional calculations for 2-dimensional borophene nanostructures.
- Exchange-correlation functional in density functional theory calculations.
- local density approximation (LDA)
- Generalized Gradient Approximations (GGA)
- Hybrid functional as the exchange-correlation functional.
- PBE0
- HSE
- B3LYP
- Implementation of hybrid functional in quantum espresso and how to set up hybrid functional runs.
- Examples of applying hybrid functional in calculating the band structure of borophene nanostructures
Presenter(s): Dr. Xianwei 'Xavier' Sha, PET, GDIT
Location: Webcast
Date & Time: September 16, 2020, 3:00p – 4:00p ET
Distribution Statement D. Distribution authorized to the Department of Defense and U.S. DoD contractors only, Administrative or Operational Use, 16 September 2020. Other requests for this document shall be referred to the High Performance Computing Modernization Office, 3909 Halls Ferry Road, Vicksburg, MS 39180.
Description: DFT: Modeling Bond Breaking in Stretched Molecules and Polymers
Validation of density functional theory for modeling bond breaking in molecules under tensile strain will be presented along with modeling fracture inception in polymers using a mixed molecular mechanics and quantum mechanics approach.
Presenter: Dr. Gary Kedziora (Engility)
Date: February 29, 2017
Distribution Statement A. Approved for public release.
Description: This two-day technical interchange focuses on algorithms and applications of large-scale density functional theory and related quantum mechanical simulations. The primary focus will be on algorithms for computing energies and gradients of large and complex systems using density functional theory or other QM methods.
Presenters: Various
Date/Location: July 15-16, 2014, HEAT Center - Aberdeen, MD
Distribution Statement D. Distribution limited to the Department of Defense and U.S. DoD contractors only, for administrative or operational use, 16 July 2014. Other requests for this document shall be referred to the High Performance Modernization Office, 10501 Furnace Road, Suite 101, Lorton, VA 22079.
Description: This seminar details recent progress of Q-Chem's research on the development and implementation of new density functional theory (DFT) algorithms and functionals.
Presenter: Jing Kong, Q-Chem Inc. (Middle Tennessee State University)
Date/Location: June 25, 2013, NRL/DC
Distribution Statement D. Distribution limited to the Department of Defense and U.S. DoD contractors only, for administrative or operational use, 25 June 2013. Other requests for this document shall be referred to the High Performance Modernization Office, 10501 Furnace Road, Suite 101, Lorton, VA 22079.