Global ETD Search

1	Computational Study of Dispersion Interactions through Local Orbital Analysis Wuttke, Axel 25 January 2019 (has links) No description available. 540 dispersion energy decomposition analysis local orbital analysis dispersion interaction density supramolecular host-guest chemistry Chemie (PPN62138352X)
2	Implementation of Optical Spectra Calculations in FIREBALL: A Local-Orbital Density Functional Theory Approach Okhrimenko, Ivan Grigoryevich 20 August 2008 (has links) (PDF) We have expanded the capabilities of the ab initio tight-binding molecular dynamics package FIREBALL to include calculations of optical properties. Basic zero order approximation is based on transitions between Kohn-Sham states. Corrections for electron-electron interactions are based on time dependant density functional theory (TDDFT). Consistent with the FIREBALL approach, we use precalculated integrals and approximations to make the program faster. FIREBALL ab initio Kohn Sham Hohenberg density functional DFT TDDFT local orbital optical calculation spectrum spectra absorption transition energy Astrophysics and Astronomy Physics