VSP - Fermi-Lowdin-Orbital method for functional and structural materials
Abstract
Fermi-Lowdin-Orbital method for functional and structural materials This VSP will support the visit of the PI Dr Torsten Hahn to the DC area (Johns Hopkins University, Baltimore and ONR HQ) to allow for the continuation of important research in computational chemistry and material science with Dr Mark Pederson-formerly of NRL- and for their joint visit to ONR PO Dr Kenny Lipkowicz for discussions of this research and the potential for a NICOP for Dr Hahn that would involve ONRG and ONR support. This visit has been coordinated with Dr Kenny Lipkowicz. The results of the research will be incorporated into the NRL developed computational tool NRLMOL which is a widely used computational tool in computational chemistry using hpc. Dr Hahn and Dr Pederson will continue computational implementation of a new methodology that corrects, without any adjustable parameters, a long standing problem with the density functional theory (DFT) known as the self interaction error. In addition, in contrast to all other methods for determining localized orthogonal polynomials, the method proposed is applicable to metals and will be important for both functional molecules and structural materials. Their approach greatly reduces the excessive computational cost and will make it possible for the first time to use self-interaction corrected DFT to study the electronic properties of large molecules. This will lead to improved capabilities for the design of engineered resilient systems. The costsÑtotaling a$3965-- are reasonable with 7 days per diem consistent with government rates, reasonable estimate for RT air fare from Dresden- DC area, transportation to/from airports and local transportation within DC area including trips between DC and Baltimore. The trip to be supported is planned for March 2016, but follow up trips will also occur.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jun 10, 2016
- Source ID
- N629091612050
Entities
People
- Torsten Hahn
Organizations
- Office of Naval Research
- United States Navy