New Theory for the Description of Molecular Electronic Structure and Spectra
Abstract
A three year renewal of our AFOSR grant is requested to cover several new developments in theory applied to Air Force problems. These include core ionization and excitation spectra, potential energy surfaces for strongly correlated systems using fractional occupation numbers in coupled cluster (CC) theory, time dependent CC for the direct prediction of molecular spectra, and exploring how screening of Coulomb interactions opens the door to new routes for the solution of the electron correlation problem, including treating the electrons in very large molecular systems and crystalline solids. Our recent development of a quantitative molecular orbital theory based upon our correlated orbital theory will continue, as a number of new ideas have been shown to pay dividends in Kohn Sham, density functional applications. This work has led to four new consistent QTP functionals that provide an accurate one particle spectrum, solve the problem of charge transfer excited states in KS DFT, provide accurate densities and activation barriers, give excellent fully relaxed core ionizations and excitation spectra, and ameliorate the pervasive self interaction problem of KS DFT. Several further developments are anticipated, and some will connect to the Coulomb screening problem above.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 14, 2022
- Source ID
- FA95501910091
Entities
People
- Rodney J. Bartlett
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- University of Florida