Density-Functional Methods for Excited States PDF

7.1 General Excited-State Features‣ Chapter 7 Open …

A density functional method for general excited … This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more than one thresholds, degeneracy with more than one minima. Therefore these pose unusual challenges to both theoreticians and experimentalists. Our method

The aim of this chapter is to present constricted variational density functional theory (CV-DFT), a DFT-based method for calculating excited-state energies. This method involves constructing from the ground-state orbitals, a new set of ‘occupied’ excited-state orbitals. Consequently, a constraint is applied to ensure that exactly one electron is fully transferred from the occupied to the Hartree–Fock and standard density functional …

Density-Functional Methods for Excited States. Editors: Ferr é, Nicolas, Description of Conical Intersections with Density Functional Methods. Pages 445-476. Huix-Rotllant, Miquel (et al.) Preview Buy Chapter 30,19 € Show next xx. Read this book on SpringerLink Buy this book eBook 160,49 € price for Spain (gross) Buy eBook ISBN 978-3-319-22081-9; Digitally watermarked, DRM-free Density-Functional Methods for Excited States | …

III. Density functional methods for excited States ... Density functional methods for excited States: Equilibrium structure and electronic spectra Article in Theoretical and Computational Chemistry 16:93-128 · December 2005 with 156 Reads