A package for Theoretical Density, Orbital Relaxation and Exciton analysis

A list of papers discussing the major features implemented in the TheoDORE package is given below. Please refer to this list to find appropriate citations for various features of TheoDORE.

A quick, more informal, overview may be gained by considering the blog posts at the bottom.


Publications by TheoDORE / libwfa developers

Transition density matrix analysis and computation of charge transfer numbers.
Plasser, F.; Lischka, H.
Analysis of excitonic and charge transfer interactions from quantum chemical calculations
J. Chem. Theo. Comp. 2012, 8, 2777.
Detailed discussion of one-particle (transition) density matrices going from the fundamentals to a wide range of applications.
Plasser, F.; Wormit, M.; Dreuw, A.
New tools for the systematic analysis and visualization of electronic excitations. Part I: Formalism
J. Chem. Phys. 2014, 141, 024106.
Collection of a number of example describing the functionality of the above tools. Analysis of orbital relaxation effects.
Plasser, F.; Bäppler, S. A.; Wormit, M.; Dreuw, A.
New tools for the systematic analysis and visualization of electronic excitations. Part II: Applications
J. Chem. Phys. 2014, 141, 024107.
Discussion of exciton wavefunctions. Computation of the exciton size.
Bäppler, S. A.; Plasser, F.; Wormit, M.; Dreuw, A.
Exciton analysis of many-body wavefunctions: Bridging the gap between solid-state physics and quantum chemistry
Phys. Rev. A 2014, 90, 052521.
Introduction of additional wavefunction descriptors. Discussion of correlation effects.
Plasser, F.; Thomitzni, B.; Bäppler, S. A.; Wenzel, J.; Rehn, D. R.; Wormit, M.; Dreuw, A.
Statistical analyis of Electronic Excitation Processes: Spatial Location, Compactness, Charge Transfer, and Electron-Hole Correlation
J. Comp. Chem. 2015, 36, 1609.
Applications to TDDFT.
Mewes, S. A.; Plasser, F.; Dreuw, A.
Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters
J. Chem. Phys. 2015, 143, 171101.
Analysis of the NTO eigenvalue spectrum.
Plasser, F.
Entanglement Entropy of Electronic Excitations
J. Chem. Phys. 2016, 144, 194107.

Additional publications

CT numbers and electron-hole correlation plots

Natural transition orbitals

Attachment/detachment densities

Blog posts