Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394390 | Computational and Theoretical Chemistry | 2013 | 20 Pages |
Abstract
⺠We consider the problem of computing molecular excitation spectra from ground state density matrices. ⺠A generalized RPA method extracts excitation energies from a correlated ground state second order density matrix. ⺠We apply this method to exact and variationally optimized second order density matrices. ⺠The inclusion of correlation gives better excitation energies than the RPA, which uses uncorrelated ground states. ⺠Ensemble density matrices lead to poor and qualitatively incorrect spectra.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Helen van Aggelen, Brecht Verstichel, Guillaume Acke, Matthias Degroote, Patrick Bultinck, Paul W. Ayers, Dimitri Van Neck,